Line Coupling Effects in the Isotropic Raman Spectra of N2: A Quantum Calculation at Room Temperature

NASA Technical Reports Server (NTRS)

Thibault, Franck; Boulet, Christian; Ma, Qiancheng

2014-01-01

We present quantum calculations of the relaxation matrix for the Q branch of N2 at room temperature using a recently proposed N2-N2 rigid rotor potential. Close coupling calculations were complemented by coupled states studies at high energies and provide about 10200 two-body state-to state cross sections from which the needed one-body cross-sections may be obtained. For such temperatures, convergence has to be thoroughly analyzed since such conditions are close to the limit of current computational feasibility. This has been done using complementary calculations based on the energy corrected sudden formalism. Agreement of these quantum predictions with experimental data is good, but the main goal of this work is to provide a benchmark relaxation matrix for testing more approximate methods which remain of a great utility for complex molecular systems at room (and higher) temperatures.

LETTER TO THE EDITOR: Iteratively-coupled propagating exterior complex scaling method for electron hydrogen collisions

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.; Stelbovics, Andris T.; Bray, Igor

2004-02-01

A newly-derived iterative coupling procedure for the propagating exterior complex scaling (PECS) method is used to efficiently calculate the electron-impact wavefunctions for atomic hydrogen. An overview of this method is given along with methods for extracting scattering cross sections. Differential scattering cross sections at 30 eV are presented for the electron-impact excitation to the n = 1, 2, 3 and 4 final states, for both PECS and convergent close coupling (CCC), which are in excellent agreement with each other and with experiment. PECS results are presented at 27.2 eV and 30 eV for symmetric and asymmetric energy-sharing triple differential cross sections, which are in excellent agreement with CCC and exterior complex scaling calculations, and with experimental data. At these intermediate energies, the efficiency of the PECS method with iterative coupling has allowed highly accurate partial-wave solutions of the full Schrödinger equation, for L les 50 and a large number of coupled angular momentum states, to be obtained with minimal computing resources.

An adaptive coupling strategy for joint inversions that use petrophysical information as constraints

NASA Astrophysics Data System (ADS)

Heincke, Björn; Jegen, Marion; Moorkamp, Max; Hobbs, Richard W.; Chen, Jin

2017-01-01

Joint inversion strategies for geophysical data have become increasingly popular as they allow for the efficient combination of complementary information from different data sets. The algorithm used for the joint inversion needs to be flexible in its description of the subsurface so as to be able to handle the diverse nature of the data. Hence, joint inversion schemes are needed that 1) adequately balance data from the different methods, 2) have stable convergence behavior, 3) consider the different resolution power of the methods used and 4) link the parameter models in a way that they are suited for a wide range of applications. Here, we combine active source seismic P-wave tomography, gravity and magnetotelluric (MT) data in a petrophysical joint inversion that accounts for these issues. Data from the different methods are inverted separately but are linked through constraints accounting for parameter relationships. An advantage of performing the inversions separately is that no relative weighting between the data sets is required. To avoid perturbing the convergence behavior of the inversions by the coupling, the strengths of the constraints are readjusted at each iteration. The criterion we use to control the adaption of the coupling strengths is based on variations in the objective functions of the individual inversions from one to the next iteration. Adaption of the coupling strengths makes the joint inversion scheme also applicable to subsurface conditions, where assumed relationships are not valid everywhere, because the individual inversions decouple if it is not possible to reach adequately low data misfits for the made assumptions. In addition, the coupling constraints depend on the relative resolutions of the methods, which leads to an improved convergence behavior of the joint inversion. Another benefit of the proposed scheme is that structural information can easily be incorporated in the petrophysical joint inversion (no additional terms are added in the objective functions) by using mutually controlled structural weights for the smoothing constraints. We test our scheme using data generated from a synthetic 2-D sub-basalt model. We observe that the adaption of the coupling strengths makes the convergence of the inversions very robust (data misfits of all methods are close to the target misfits) and that final results are always close to the true models independent of the parameter choices. Finally, the scheme is applied on real data sets from the Faroe-Shetland Basin to image a basaltic sequence and underlying structures. The presence of a borehole and a 3-D reflection seismic survey in this region allows direct comparison and, hence, evaluate the quality of the joint inversion results. The results from joint inversion are more consistent with results from other studies than the ones from the corresponding individual inversions and the shape of the basaltic sequence is better resolved. However, due to the limited resolution of the individual methods used it was not possible to resolve structures underneath the basalt in detail, indicating that additional geophysical information (e.g. CSEM, reflection onsets) needs to be included.

Analysis of Anderson Acceleration on a Simplified Neutronics/Thermal Hydraulics System

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

Toth, Alex; Kelley, C. T.; Slattery, Stuart R

ABSTRACT A standard method for solving coupled multiphysics problems in light water reactors is Picard iteration, which sequentially alternates between solving single physics applications. This solution approach is appealing due to simplicity of implementation and the ability to leverage existing software packages to accurately solve single physics applications. However, there are several drawbacks in the convergence behavior of this method; namely slow convergence and the necessity of heuristically chosen damping factors to achieve convergence in many cases. Anderson acceleration is a method that has been seen to be more robust and fast converging than Picard iteration for many problems, withoutmore » significantly higher cost per iteration or complexity of implementation, though its effectiveness in the context of multiphysics coupling is not well explored. In this work, we develop a one-dimensional model simulating the coupling between the neutron distribution and fuel and coolant properties in a single fuel pin. We show that this model generally captures the convergence issues noted in Picard iterations which couple high-fidelity physics codes. We then use this model to gauge potential improvements with regard to rate of convergence and robustness from utilizing Anderson acceleration as an alternative to Picard iteration.« less

The fully relativistic implementation of the convergent close-coupling method

NASA Astrophysics Data System (ADS)

Bostock, Christopher James

2011-04-01

The calculation of accurate excitation and ionization cross sections for electron collisions with atoms and ions plays a fundamental role in atomic and molecular physics, laser physics, x-ray spectroscopy, plasma physics and chemistry. Within the veil of plasma physics lie important research areas affiliated with the lighting industry, nuclear fusion and astrophysics. For high energy projectiles or targets with a large atomic number it is presently understood that a scattering formalism based on the Dirac equation is required to incorporate relativistic effects. This tutorial outlines the development of the relativistic convergent close-coupling (RCCC) method and highlights the following three main accomplishments. (i) The inclusion of the Breit interaction, a relativistic correction to the Coulomb potential, in the RCCC method. This led to calculations that resolved a discrepancy between theory and experiment for the polarization of x-rays emitted by highly charged hydrogen-like ions excited by electron impact (Bostock et al 2009 Phys. Rev. A 80 052708). (ii) The extension of the RCCC method to accommodate two-electron and quasi-two-electron targets. The method was applied to electron scattering from mercury. Accurate plasma physics modelling of mercury-based fluorescent lamps requires detailed information on a large number of electron impact excitation cross sections involving transitions between various states (Bostock et al 2010 Phys. Rev. A 82 022713). (iii) The third accomplishment outlined in this tutorial is the restructuring of the RCCC computer code to utilize a hybrid OpenMP-MPI parallelization scheme which now enables the RCCC code to run on the latest high performance supercomputer architectures.

Electronic excitation cross section in positron scattering by H2 molecules using distorted-wave method

NASA Astrophysics Data System (ADS)

Weiss, Luciara I.; Pinho, Adriane S. F.; Michelin, Sergio E.; Fujimoto, Milton M.

2018-02-01

In this work we have applied for the first time the distorted-wave approximation (DWA) combined with Schwinger Variational Iterative Method (SVIM) to describe electronic excitation of H2 molecules by positron collisions. The integral (ICS) and differential (DCS) excitation cross sections for X 1 Σ g + → B 1 Σ u + transition of H2 molecule, in the range from near threshold up to 45 eV of positron energies, were reported in static (ST) and static-correlation-polarization (STPOL) levels. Our two-state ICS in DWA-ST level have quantitative agreement with experimental measurement at energies from threshold up to 18 eV and the inclusion of polarization effects increases the cross sections. Comparison with 2-state close-coupling approximation (CCA), 2-state Schwinger Multichannel (SMC), 5-state SMC and 1013-state from Convergent Close-Coupling (CCC) methods are done and is encouraging. The relative steeper drop above 22 eV in experimental ICS was not observed by any theoretical calculations indicating that new measurements would be interesting for this transition in this energy range.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2.

PubMed

Solomonik, Victor G; Smirnov, Alexander N; Navarkin, Ilya S

2016-04-14

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2

NASA Astrophysics Data System (ADS)

Solomonik, Victor G.; Smirnov, Alexander N.; Navarkin, Ilya S.

2016-04-01

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Adiabatic-nuclei calculations of positron scattering from molecular hydrogen

DOE PAGES

Zammit, Mark Christian; Fursa, Dmitry V.; Savage, Jeremy S.; ...

2017-02-06

The single-center adiabatic-nuclei convergent close-coupling method is used to investigate positron collisions with molecular hydrogen (H 2) in the ground and first vibrationally excited states. Cross sections are presented over the energy range from 1 to 1000 eV for elastic scattering, vibrational excitation, total ionization, and the grand total cross section. The present adiabatic-nuclei positron- H 2 scattering length is calculated as A = $-$ 2.70 a 0 for the ground state and A = $-$ 3.16 a 0 for the first vibrationally excited state. The present elastic differential cross sections are also used to “correct” the low-energy grand totalmore » cross-section measurements of the Trento group [A. Zecca et al., Phys. Rev. A 80, 032702 (2009)] for the forward-angle-scattering effect. In general, the comparison with experiment is good. In conclusion, by performing convergence studies, we estimate that our R m = 1.448 a 0 fixed-nuclei results are converged to within ± 5 % for the major scattering integrated cross sections.« less

VizieR Online Data Catalog: Inelastic e+Mg collision data (Barklem+, 2017)

NASA Astrophysics Data System (ADS)

Barklem, P. S.; Osorio, Y.; Fursa, D. V.; Bray, I.; Zatsarinny, O.; Bartschat, K.; Jerkstrand, A.

2017-06-01

The file states.dat lists the considered states. The remaining files then provide the effective collision strength matrices for various temperatures from the convergent close coupling (CCC) and B-spline R-matrix (BSR) calculations. (27 data files).

On the convergence of the coupled-wave approach for lamellar diffraction gratings

NASA Technical Reports Server (NTRS)

Li, Lifeng; Haggans, Charles W.

1992-01-01

Among the many existing rigorous methods for analyzing diffraction of electromagnetic waves by diffraction gratings, the coupled-wave approach stands out because of its versatility and simplicity. It can be applied to volume gratings and surface relief gratings, and its numerical implementation is much simpler than others. In addition, its predictions were experimentally validated in several cases. These facts explain the popularity of the coupled-wave approach among many optical engineers in the field of diffractive optics. However, a comprehensive analysis of the convergence of the model predictions has never been presented, although several authors have recently reported convergence difficulties with the model when it is used for metallic gratings in TM polarization. Herein, three points are made: (1) in the TM case, the coupled-wave approach converges much slower than the modal approach of Botten et al; (2) the slow convergence is caused by the use of Fourier expansions for the permittivity and the fields in the grating region; and (3) is manifested by the slow convergence of the eigenvalues and the associated modal fields. The reader is assumed to be familiar with the mathematical formulations of the coupled-wave approach and the modal approach.

Symbolic joint entropy reveals the coupling of various brain regions

NASA Astrophysics Data System (ADS)

Ma, Xiaofei; Huang, Xiaolin; Du, Sidan; Liu, Hongxing; Ning, Xinbao

2018-01-01

The convergence and divergence of oscillatory behavior of different brain regions are very important for the procedure of information processing. Measurements of coupling or correlation are very useful to study the difference of brain activities. In this study, EEG signals were collected from ten subjects under two conditions, i.e. eyes closed state and idle with eyes open. We propose a nonlinear algorithm, symbolic joint entropy, to compare the coupling strength among the frontal, temporal, parietal and occipital lobes and between two different states. Instead of decomposing the EEG into different frequency bands (theta, alpha, beta, gamma etc.), the novel algorithm is to investigate the coupling from the entire spectrum of brain wave activities above 4Hz. The coupling coefficients in two states with different time delay steps are compared and the group statistics are presented as well. We find that the coupling coefficient of eyes open state with delay consistently lower than that of eyes close state across the group except for one subject, whereas the results without delay are not consistent. The differences between two brain states with non-zero delay can reveal the intrinsic inter-region coupling better. We also use the well-known Hénon map data to validate the algorithm proposed in this paper. The result shows that the method is robust and has a great potential for other physiologic time series.

A survey of quantum Lyapunov control methods.

PubMed

Cong, Shuang; Meng, Fangfang

2013-01-01

The condition of a quantum Lyapunov-based control which can be well used in a closed quantum system is that the method can make the system convergent but not just stable. In the convergence study of the quantum Lyapunov control, two situations are classified: nondegenerate cases and degenerate cases. For these two situations, respectively, in this paper the target state is divided into four categories: the eigenstate, the mixed state which commutes with the internal Hamiltonian, the superposition state, and the mixed state which does not commute with the internal Hamiltonian. For these four categories, the quantum Lyapunov control methods for the closed quantum systems are summarized and analyzed. Particularly, the convergence of the control system to the different target states is reviewed, and how to make the convergence conditions be satisfied is summarized and analyzed.

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

NASA Astrophysics Data System (ADS)

Schmitz, Gunnar; Christiansen, Ove

2018-06-01

We study how with means of Gaussian Process Regression (GPR) geometry optimizations, which rely on numerical gradients, can be accelerated. The GPR interpolates a local potential energy surface on which the structure is optimized. It is found to be efficient to combine results on a low computational level (HF or MP2) with the GPR-calculated gradient of the difference between the low level method and the target method, which is a variant of explicitly correlated Coupled Cluster Singles and Doubles with perturbative Triples correction CCSD(F12*)(T) in this study. Overall convergence is achieved if both the potential and the geometry are converged. Compared to numerical gradient-based algorithms, the number of required single point calculations is reduced. Although introducing an error due to the interpolation, the optimized structures are sufficiently close to the minimum of the target level of theory meaning that the reference and predicted minimum only vary energetically in the μEh regime.

Synthesis of coupled resonator optical waveguides by cavity aggregation.

PubMed

Muñoz, Pascual; Doménech, José David; Capmany, José

2010-01-18

In this paper, the layer aggregation method is applied to coupled resonator optical waveguides. Starting from the frequency transfer function, the method yields the coupling constants between the resonators. The convergence of the algorithm developed is examined and the related parameters discussed.

Efficient self-consistent viscous-inviscid solutions for unsteady transonic flow

NASA Technical Reports Server (NTRS)

Howlett, J. T.

1985-01-01

An improved method is presented for coupling a boundary layer code with an unsteady inviscid transonic computer code in a quasi-steady fashion. At each fixed time step, the boundary layer and inviscid equations are successively solved until the process converges. An explicit coupling of the equations is described which greatly accelerates the convergence process. Computer times for converged viscous-inviscid solutions are about 1.8 times the comparable inviscid values. Comparison of the results obtained with experimental data on three airfoils are presented. These comparisons demonstrate that the explicitly coupled viscous-inviscid solutions can provide efficient predictions of pressure distributions and lift for unsteady two-dimensional transonic flows.

Efficient self-consistent viscous-inviscid solutions for unsteady transonic flow

NASA Technical Reports Server (NTRS)

Howlett, J. T.

1985-01-01

An improved method is presented for coupling a boundary layer code with an unsteady inviscid transonic computer code in a quasi-steady fashion. At each fixed time step, the boundary layer and inviscid equations are successively solved until the process converges. An explicit coupling of the equations is described which greatly accelerates the convergence process. Computer times for converged viscous-inviscid solutions are about 1.8 times the comparable inviscid values. Comparison of the results obtained with experimental data on three airfoils are presented. These comparisons demonstrate that the explicitly coupled viscous-inviscid solutions can provide efficient predictions of pressure distributions and lift for unsteady two-dimensional transonic flow.

A Survey of Quantum Lyapunov Control Methods

PubMed Central

2013-01-01

The condition of a quantum Lyapunov-based control which can be well used in a closed quantum system is that the method can make the system convergent but not just stable. In the convergence study of the quantum Lyapunov control, two situations are classified: nondegenerate cases and degenerate cases. For these two situations, respectively, in this paper the target state is divided into four categories: the eigenstate, the mixed state which commutes with the internal Hamiltonian, the superposition state, and the mixed state which does not commute with the internal Hamiltonian. For these four categories, the quantum Lyapunov control methods for the closed quantum systems are summarized and analyzed. Particularly, the convergence of the control system to the different target states is reviewed, and how to make the convergence conditions be satisfied is summarized and analyzed. PMID:23766732

Two-Centre Convergent Close-Coupling Approach to Ion-Atom Collisions: Current Progress

NASA Astrophysics Data System (ADS)

Kadyrov, Alisher; Abdurakhmanov, Ilkhom; Bailey, Jackson; Bray, Igor

2016-09-01

There are two versions of the convergent close-coupling (CCC) approach to ion-atom collisions: quantum-mechanical (QM-CCC) and semi-classical (SC-CCC). Recently, both implementations have been extended to include electron-transfer channels. The SC-CCC approach has been applied to study the excitation and the electron-capture processes in proton-hydrogen collisions. The integral alignment parameter A20 for polarization of Lyman- α emission and the cross sections for excitation and electron-capture into the lowest excited states have been calculated for a wide range of the proton impact energies. It has been established that for convergence of the results a very wide range of impact parameters (typically, 0-50 a.u.) is required due to extremely long tails of transition probabilities for transitions into the 2 p states at high energies. The QM-CCC approach allowed to obtain an accurate solution of proton-hydrogen scattering problem including all underlying processes, namely, direct scattering and ionisation, and electron capture into bound and continuum states of the projectile. In this presentation we give a general overview of current progress in applications of the two-centre CCC approach to ion-atom and atom-atom collisions. The work is supported by the Australian Research Council.

Optical microscope using an interferometric source of two-color, two-beam entangled photons

DOEpatents

Dress, William B.; Kisner, Roger A.; Richards, Roger K.

2004-07-13

Systems and methods are described for an optical microscope using an interferometric source of multi-color, multi-beam entangled photons. A method includes: downconverting a beam of coherent energy to provide a beam of multi-color entangled photons; converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; transforming at least a portion of the converged multi-color entangled photon beam by interaction with a sample to generate an entangled photon specimen beam; and combining the entangled photon specimen beam with an entangled photon reference beam within a single beamsplitter. An apparatus includes: a multi-refringent device providing a beam of multi-color entangled photons; a condenser device optically coupled to the multi-refringent device, the condenser device converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; a beam probe director and specimen assembly optically coupled to the condenser device; and a beam splitter optically coupled to the beam probe director and specimen assembly, the beam splitter combining an entangled photon specimen beam from the beam probe director and specimen assembly with an entangled photon reference beam.

Sliding mode control method having terminal convergence in finite time

NASA Technical Reports Server (NTRS)

Venkataraman, Subramanian T. (Inventor); Gulati, Sandeep (Inventor)

1994-01-01

An object of this invention is to provide robust nonlinear controllers for robotic operations in unstructured environments based upon a new class of closed loop sliding control methods, sometimes denoted terminal sliders, where the new class will enforce closed-loop control convergence to equilibrium in finite time. Improved performance results from the elimination of high frequency control switching previously employed for robustness to parametric uncertainties. Improved performance also results from the dependence of terminal slider stability upon the rate of change of uncertainties over the sliding surface rather than the magnitude of the uncertainty itself for robust control. Terminal sliding mode control also yields improved convergence where convergence time is finite and is to be controlled. A further object is to apply terminal sliders to robot manipulator control and benchmark performance with the traditional computed torque control method and provide for design of control parameters.

A zonal method for modeling powered-lift aircraft flow fields

NASA Technical Reports Server (NTRS)

Roberts, D. W.

1989-01-01

A zonal method for modeling powered-lift aircraft flow fields is based on the coupling of a three-dimensional Navier-Stokes code to a potential flow code. By minimizing the extent of the viscous Navier-Stokes zones the zonal method can be a cost effective flow analysis tool. The successful coupling of the zonal solutions provides the viscous/inviscid interations that are necessary to achieve convergent and unique overall solutions. The feasibility of coupling the two vastly different codes is demonstrated. The interzone boundaries were overlapped to facilitate the passing of boundary condition information between the codes. Routines were developed to extract the normal velocity boundary conditions for the potential flow zone from the viscous zone solution. Similarly, the velocity vector direction along with the total conditions were obtained from the potential flow solution to provide boundary conditions for the Navier-Stokes solution. Studies were conducted to determine the influence of the overlap of the interzone boundaries and the convergence of the zonal solutions on the convergence of the overall solution. The zonal method was applied to a jet impingement problem to model the suckdown effect that results from the entrainment of the inviscid zone flow by the viscous zone jet. The resultant potential flow solution created a lower pressure on the base of the vehicle which produces the suckdown load. The feasibility of the zonal method was demonstrated. By enhancing the Navier-Stokes code for powered-lift flow fields and optimizing the convergence of the coupled analysis a practical flow analysis tool will result.

Convergence of methods for coupling of microscopic and mesoscopic reaction-diffusion simulations

NASA Astrophysics Data System (ADS)

Flegg, Mark B.; Hellander, Stefan; Erban, Radek

2015-05-01

In this paper, three multiscale methods for coupling of mesoscopic (compartment-based) and microscopic (molecular-based) stochastic reaction-diffusion simulations are investigated. Two of the three methods that will be discussed in detail have been previously reported in the literature; the two-regime method (TRM) and the compartment-placement method (CPM). The third method that is introduced and analysed in this paper is called the ghost cell method (GCM), since it works by constructing a "ghost cell" in which molecules can disappear and jump into the compartment-based simulation. Presented is a comparison of sources of error. The convergent properties of this error are studied as the time step Δt (for updating the molecular-based part of the model) approaches zero. It is found that the error behaviour depends on another fundamental computational parameter h, the compartment size in the mesoscopic part of the model. Two important limiting cases, which appear in applications, are considered: Δt → 0 and h is fixed; Δt → 0 and h → 0 such that √{ Δt } / h is fixed. The error for previously developed approaches (the TRM and CPM) converges to zero only in the limiting case (ii), but not in case (i). It is shown that the error of the GCM converges in the limiting case (i). Thus the GCM is superior to previous coupling techniques if the mesoscopic description is much coarser than the microscopic part of the model.

Longitudinal changes in spouses' HPA responses: Convergence in cortisol patterns during the early years of marriage.

PubMed

Laws, Holly B; Sayer, Aline G; Pietromonaco, Paula R; Powers, Sally I

2015-11-01

Drawing on theories of bidirectional influence between relationship partners (Butler, 2011; Diamond & Aspinwall, 2003), the authors applied dyadic analytic methods to test convergence in cortisol patterns over time in newlywed couples. Previous studies of bidirectional influence in couples' cortisol levels (Liu, Rovine, Klein, & Almeida, 2013; Papp, Pendry, Simon, & Adam, 2013; Saxbe & Repetti, 2010) found significant covariation in couples' daily cortisol levels over several days, but no studies have tested whether cortisol response similarity increases over time using a longitudinal design. In the present study, 183 opposite sex couples (366 participants) engaged in a conflict discussion in a laboratory visit about 6 months after their marriage, and again about 2 years into the marriage. At each visit, spouses provided saliva samples that indexed cortisol levels before, during, and after the discussion. This multimeasure procedure enabled modeling of spouses' cortisol trajectories around the conflict discussion. Findings showed significant convergence in couples' cortisol trajectories across the early years of marriage; couples showed significantly greater similarity in cortisol trajectories around the conflict discussion as their relationship matured. Cohabitation length predicted stronger convergence in cortisol slopes prior to the conflict discussion. Couples' relationship dissatisfaction was associated with a greater degree of convergence in spouses' acute cortisol levels during the conflict discussion. Findings suggest that spouses increasingly shape each other's cortisol responses as their relationship matures. Findings also indicated that increased similarity in acute cortisol levels during conflict may be associated with poorer relationship functioning. (c) 2015 APA, all rights reserved).

Solving coupled groundwater flow systems using a Jacobian Free Newton Krylov method

NASA Astrophysics Data System (ADS)

Mehl, S.

2012-12-01

Jacobian Free Newton Kyrlov (JFNK) methods can have several advantages for simulating coupled groundwater flow processes versus conventional methods. Conventional methods are defined here as those based on an iterative coupling (rather than a direct coupling) and/or that use Picard iteration rather than Newton iteration. In an iterative coupling, the systems are solved separately, coupling information is updated and exchanged between the systems, and the systems are re-solved, etc., until convergence is achieved. Trusted simulators, such as Modflow, are based on these conventional methods of coupling and work well in many cases. An advantage of the JFNK method is that it only requires calculation of the residual vector of the system of equations and thus can make use of existing simulators regardless of how the equations are formulated. This opens the possibility of coupling different process models via augmentation of a residual vector by each separate process, which often requires substantially fewer changes to the existing source code than if the processes were directly coupled. However, appropriate perturbation sizes need to be determined for accurate approximations of the Frechet derivative, which is not always straightforward. Furthermore, preconditioning is necessary for reasonable convergence of the linear solution required at each Kyrlov iteration. Existing preconditioners can be used and applied separately to each process which maximizes use of existing code and robust preconditioners. In this work, iteratively coupled parent-child local grid refinement models of groundwater flow and groundwater flow models with nonlinear exchanges to streams are used to demonstrate the utility of the JFNK approach for Modflow models. Use of incomplete Cholesky preconditioners with various levels of fill are examined on a suite of nonlinear and linear models to analyze the effect of the preconditioner. Comparisons of convergence and computer simulation time are made using conventional iteratively coupled methods and those based on Picard iteration to those formulated with JFNK to gain insights on the types of nonlinearities and system features that make one approach advantageous. Results indicate that nonlinearities associated with stream/aquifer exchanges are more problematic than those resulting from unconfined flow.

Convergence of the Light-Front Coupled-Cluster Method in Scalar Yukawa Theory

NASA Astrophysics Data System (ADS)

Usselman, Austin

We use Fock-state expansions and the Light-Front Coupled-Cluster (LFCC) method to study mass eigenvalue problems in quantum field theory. Specifically, we study convergence of the method in scalar Yukawa theory. In this theory, a single charged particle is surrounded by a cloud of neutral particles. The charged particle can create or annihilate neutral particles, causing the n-particle state to depend on the n + 1 and n - 1-particle state. Fock state expansion leads to an infinite set of coupled equations where truncation is required. The wave functions for the particle states are expanded in a basis of symmetric polynomials and a generalized eigenvalue problem is solved for the mass eigenvalue. The mass eigenvalue problem is solved for multiple values for the coupling strength while the number of particle states and polynomial basis order are increased. Convergence of the mass eigenvalue solutions is then obtained. Three mass ratios between the charged particle and neutral particles were studied. This includes a massive charged particle, equal masses and massive neutral particles. Relative probability between states can also be explored for more detailed understanding of the process of convergence with respect to the number of Fock sectors. The reliance on higher order particle states depended on how large the mass of the charge particle was. The higher the mass of the charged particle, the more the system depended on higher order particle states. The LFCC method solves this same mass eigenvalue problem using an exponential operator. This exponential operator can then be truncated instead to form a finite system of equations that can be solved using a built in system solver provided in most computational environments, such as MatLab and Mathematica. First approximation in the LFCC method allows for only one particle to be created by the new operator and proved to be not powerful enough to match the Fock state expansion. The second order approximation allowed one and two particles to be created by the new operator and converged to the Fock state expansion results. This showed the LFCC method to be a reliable replacement method for solving quantum field theory problems.

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

Deur, Alexandre; Brodsky, Stanley J.; de Téramond, Guy F.

Here, the recent determination of themore » $$\\beta$$--function of the QCD running coupling $$\\alpha_{\\overline{MS}}(Q^2)$$ to five-loops, provides a verification of the convergence of a novel method for determining the fundamental QCD parameter $$\\Lambda_s$$ based on the Light-Front Holographic approach to nonperturbative QCD. The new 5-loop analysis, together with improvements in determining the holographic QCD nonperturbative scale parameter $$\\kappa$$ from hadronic spectroscopy, leads to an improved precision of the value of $$\\Lambda_s$$ in the $${\\overline{MS}}$$ scheme close to a factor of two; we find $$\\Lambda^{(3)}_{\\overline{MS}}=0.339\\pm0.019$$ GeV for $$n_{f}=3$$, in excellent agreement with the world average, $$\\Lambda_{\\overline{MS}}^{(3)}=0.332\\pm0.017$$ GeV. Lastly, we also discuss the constraints imposed on the scale dependence of the strong coupling in the nonperturbative domain by superconformal quantum mechanics and its holographic embedding in anti-de Sitter space.« less

Distributed Adaptive Neural Control for Stochastic Nonlinear Multiagent Systems.

PubMed

Wang, Fang; Chen, Bing; Lin, Chong; Li, Xuehua

2016-11-14

In this paper, a consensus tracking problem of nonlinear multiagent systems is investigated under a directed communication topology. All the followers are modeled by stochastic nonlinear systems in nonstrict feedback form, where nonlinearities and stochastic disturbance terms are totally unknown. Based on the structural characteristic of neural networks (in Lemma 4), a novel distributed adaptive neural control scheme is put forward. The raised control method not only effectively handles unknown nonlinearities in nonstrict feedback systems, but also copes with the interactions among agents and coupling terms. Based on the stochastic Lyapunov functional method, it is indicated that all the signals of the closed-loop system are bounded in probability and all followers' outputs are convergent to a neighborhood of the output of leader. At last, the efficiency of the control method is testified by a numerical example.

A semi-Lagrangian transport method for kinetic problems with application to dense-to-dilute polydisperse reacting spray flows

NASA Astrophysics Data System (ADS)

Doisneau, François; Arienti, Marco; Oefelein, Joseph C.

2017-01-01

For sprays, as described by a kinetic disperse phase model strongly coupled to the Navier-Stokes equations, the resolution strategy is constrained by accuracy objectives, robustness needs, and the computing architecture. In order to leverage the good properties of the Eulerian formalism, we introduce a deterministic particle-based numerical method to solve transport in physical space, which is simple to adapt to the many types of closures and moment systems. The method is inspired by the semi-Lagrangian schemes, developed for Gas Dynamics. We show how semi-Lagrangian formulations are relevant for a disperse phase far from equilibrium and where the particle-particle coupling barely influences the transport; i.e., when particle pressure is negligible. The particle behavior is indeed close to free streaming. The new method uses the assumption of parcel transport and avoids to compute fluxes and their limiters, which makes it robust. It is a deterministic resolution method so that it does not require efforts on statistical convergence, noise control, or post-processing. All couplings are done among data under the form of Eulerian fields, which allows one to use efficient algorithms and to anticipate the computational load. This makes the method both accurate and efficient in the context of parallel computing. After a complete verification of the new transport method on various academic test cases, we demonstrate the overall strategy's ability to solve a strongly-coupled liquid jet with fine spatial resolution and we apply it to the case of high-fidelity Large Eddy Simulation of a dense spray flow. A fuel spray is simulated after atomization at Diesel engine combustion chamber conditions. The large, parallel, strongly coupled computation proves the efficiency of the method for dense, polydisperse, reacting spray flows.

A semi-Lagrangian transport method for kinetic problems with application to dense-to-dilute polydisperse reacting spray flows

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

Doisneau, François, E-mail: fdoisne@sandia.gov; Arienti, Marco, E-mail: marient@sandia.gov; Oefelein, Joseph C., E-mail: oefelei@sandia.gov

For sprays, as described by a kinetic disperse phase model strongly coupled to the Navier–Stokes equations, the resolution strategy is constrained by accuracy objectives, robustness needs, and the computing architecture. In order to leverage the good properties of the Eulerian formalism, we introduce a deterministic particle-based numerical method to solve transport in physical space, which is simple to adapt to the many types of closures and moment systems. The method is inspired by the semi-Lagrangian schemes, developed for Gas Dynamics. We show how semi-Lagrangian formulations are relevant for a disperse phase far from equilibrium and where the particle–particle coupling barelymore » influences the transport; i.e., when particle pressure is negligible. The particle behavior is indeed close to free streaming. The new method uses the assumption of parcel transport and avoids to compute fluxes and their limiters, which makes it robust. It is a deterministic resolution method so that it does not require efforts on statistical convergence, noise control, or post-processing. All couplings are done among data under the form of Eulerian fields, which allows one to use efficient algorithms and to anticipate the computational load. This makes the method both accurate and efficient in the context of parallel computing. After a complete verification of the new transport method on various academic test cases, we demonstrate the overall strategy's ability to solve a strongly-coupled liquid jet with fine spatial resolution and we apply it to the case of high-fidelity Large Eddy Simulation of a dense spray flow. A fuel spray is simulated after atomization at Diesel engine combustion chamber conditions. The large, parallel, strongly coupled computation proves the efficiency of the method for dense, polydisperse, reacting spray flows.« less

Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations.

PubMed

Boda, Dezső; Gillespie, Dirk

2012-03-13

We propose a procedure to compute the steady-state transport of charged particles based on the Nernst-Planck (NP) equation of electrodiffusion. To close the NP equation and to establish a relation between the concentration and electrochemical potential profiles, we introduce the Local Equilibrium Monte Carlo (LEMC) method. In this method, Grand Canonical Monte Carlo simulations are performed using the electrochemical potential specified for the distinct volume elements. An iteration procedure that self-consistently solves the NP and flux continuity equations with LEMC is shown to converge quickly. This NP+LEMC technique can be used in systems with diffusion of charged or uncharged particles in complex three-dimensional geometries, including systems with low concentrations and small applied voltages that are difficult for other particle simulation techniques.

A note on the accuracy of KS-DFT densities

NASA Astrophysics Data System (ADS)

Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.

2017-11-01

The accuracy of the density of wave function methods and Kohn-Sham (KS) density functionals is studied using moments of the density, ⟨rn ⟩ =∫ ρ (r )rnd τ =∫0∞4 π r2ρ (r ) rnd r ,where n =-1 ,-2,0,1,2 ,and 3 provides information about the short- and long-range behavior of the density. Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) is considered as the reference density. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and 3d transition metals. The total density and valence only density are distinguished by dropping appropriate core orbitals. Among density functionals tested, CAMQTP00 and ωB97x show the least deviation for boron through neon neutral atoms. They also show accurate eigenvalues for the HOMO indicating that they should have a more correct long-range behavior for the density. For transition metals, some density functional approximations outperform some wave function methods, suggesting that the KS determinant could be a better starting point for some kinds of correlated calculations. By using generalized many-body perturbation theory (MBPT), the convergence of second-, third-, and fourth-order KS-MBPT for the density is addressed as it converges to the infinite-order coupled cluster result. For the transition metal test set, the deviations in the KS density functional theory methods depend on the amount of exact exchange the functional uses. Functionals with exact exchange close to 25% show smaller deviations from the CCSD(T) density.

PARALLEL MEASUREMENT AND MODELING OF TRANSPORT IN THE DARHT II BEAMLINE ON ETA II

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

Chambers, F W; Raymond, B A; Falabella, S

To successfully tune the DARHT II transport beamline requires the close coupling of a model of the beam transport and the measurement of the beam observables as the beam conditions and magnet settings are varied. For the ETA II experiment using the DARHT II beamline components this was achieved using the SUICIDE (Simple User Interface Connecting to an Integrated Data Environment) data analysis environment and the FITS (Fully Integrated Transport Simulation) model. The SUICIDE environment has direct access to the experimental beam transport data at acquisition and the FITS predictions of the transport for immediate comparison. The FITS model ismore » coupled into the control system where it can read magnet current settings for real time modeling. We find this integrated coupling is essential for model verification and the successful development of a tuning aid for the efficient convergence on a useable tune. We show the real time comparisons of simulation and experiment and explore the successes and limitations of this close coupled approach.« less

Formulation and application of optimal homotopty asymptotic method to coupled differential-difference equations.

PubMed

Ullah, Hakeem; Islam, Saeed; Khan, Ilyas; Shafie, Sharidan; Fiza, Mehreen

2015-01-01

In this paper we applied a new analytic approximate technique Optimal Homotopy Asymptotic Method (OHAM) for treatment of coupled differential-difference equations (DDEs). To see the efficiency and reliability of the method, we consider Relativistic Toda coupled nonlinear differential-difference equation. It provides us a convenient way to control the convergence of approximate solutions when it is compared with other methods of solution found in the literature. The obtained solutions show that OHAM is effective, simpler, easier and explicit.

Formulation and Application of Optimal Homotopty Asymptotic Method to Coupled Differential - Difference Equations

PubMed Central

Ullah, Hakeem; Islam, Saeed; Khan, Ilyas; Shafie, Sharidan; Fiza, Mehreen

2015-01-01

In this paper we applied a new analytic approximate technique Optimal Homotopy Asymptotic Method (OHAM) for treatment of coupled differential- difference equations (DDEs). To see the efficiency and reliability of the method, we consider Relativistic Toda coupled nonlinear differential-difference equation. It provides us a convenient way to control the convergence of approximate solutions when it is compared with other methods of solution found in the literature. The obtained solutions show that OHAM is effective, simpler, easier and explicit. PMID:25874457

Interferometric source of multi-color, multi-beam entangled photons with mirror and mixer

DOEpatents

Dress, William B.; Kisner, Roger A.; Richards, Roger K.

2004-06-01

53 Systems and methods are described for an interferometric source of multi-color, multi-beam entangled photons. An apparatus includes: a multi-refringent device optically coupled to a source of coherent energy, the multi-refringent device providing a beam of multi-color entangled photons; a condenser device optically coupled to the multi-refringent device, the condenser device i) including a mirror and a mixer and ii) converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; a tunable phase adjuster optically coupled to the condenser device, the tunable phase adjuster changing a phase of at least a portion of the converged multi-color entangled photon beam to generate a first interferometeric multi-color entangled photon beam; and a beam splitter optically coupled to the condenser device, the beam splitter combining the first interferometeric multi-color entangled photon beam with a second interferometric multi-color entangled photon beam.

Longitudinal Changes in Spouses’ HPA Responses: Convergence in Cortisol Patterns During the Early Years of Marriage

PubMed Central

Laws, Holly; Sayer, Aline G.; Pietromonaco, Paula R.; Powers, Sally I.

2015-01-01

Objective Drawing on theories of bidirectional influence between relationship partners (Butler, 2011; Diamond & Aspinwall, 2003), the authors applied dyadic analytic methods to test convergence in cortisol patterns over time in newlywed couples. Methods Previous studies of bidirectional influence in couples’ cortisol levels (Liu, Rovine, Klein, & Almeida, 2013, Papp, Pendry, Simon, & Adam, 2013; Saxbe & Repetti, 2010) found significant covariation in couples’ daily cortisol levels over several days, but no studies have tested whether cortisol response similarity increases over time using a longitudinal design. In the present study, 183 opposite-sex couples (366 participants) engaged in a conflict discussion in a laboratory visit about 6 months after their marriage, and again about 2 years into the marriage. At each visit, spouses provided saliva samples that indexed cortisol levels before, during, and after the discussion. This multi-measure procedure enabled modeling of spouses’ cortisol trajectories around the conflict discussion. Results Findings showed significant convergence in couples’ cortisol trajectories across the early years of marriage; couples showed significantly greater similarity in cortisol trajectories around the conflict discussion as their relationship matured. Cohabitation length predicted stronger convergence in cortisol slopes prior to the conflict discussion. Couples’ relationship dissatisfaction was associated with a greater degree of convergence in spouses’ acute cortisol levels during the conflict discussion. Conclusions Findings suggest that spouses increasingly shape each other’s cortisol responses as their relationship matures. Findings also indicated that increased similarity in acute cortisol levels during conflict may be associated with poorer relationship functioning. PMID:26010721

Convergent synthesis of multiporphyrin light-harvesting rods

DOEpatents

Lindsey, Jonathan S.; Loewe, Robert S.

2003-08-05

The present invention provides a convergent method for the synthesis of light harvesting rods. The rods are oligomers of the formula A.sup.1 (A.sup.b+1).sub.b, wherein b is at least 1, A.sup.1 through A.sup.b+1 are covalently coupled rod segments, and each rod segment A.sup.1 through A.sup.1+b comprises a compound of the formula X.sup.1 (X.sup.m+1).sub.m wherein m is at least 1 and X.sup.1 through X.sup.m+1 are covalently coupled porphyrinic macrocycles. Light harvesting arrays and solar cells containing such light harvesting rods are also described, along with intermediates useful in such methods and rods produced by such methods.

Lagrangian particle method for compressible fluid dynamics

NASA Astrophysics Data System (ADS)

Samulyak, Roman; Wang, Xingyu; Chen, Hsin-Chiang

2018-06-01

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface/multiphase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremal points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free interfaces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order. The method is generalizable to coupled hyperbolic-elliptic systems. Numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.

Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

PubMed

Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

2016-09-28

We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

Diagonal couplings of quantum Markov chains

NASA Astrophysics Data System (ADS)

Kümmerer, Burkhard; Schwieger, Kay

2016-05-01

In this paper we extend the coupling method from classical probability theory to quantum Markov chains on atomic von Neumann algebras. In particular, we establish a coupling inequality, which allow us to estimate convergence rates by analyzing couplings. For a given tensor dilation we construct a self-coupling of a Markov operator. It turns out that the coupling is a dual version of the extended dual transition operator studied by Gohm et al. We deduce that this coupling is successful if and only if the dilation is asymptotically complete.

Fierz Convergence Criterion: A Controlled Approach to Strongly Interacting Systems with Small Embedded Clusters.

PubMed

Ayral, Thomas; Vučičević, Jaksa; Parcollet, Olivier

2017-10-20

We present an embedded-cluster method, based on the triply irreducible local expansion formalism. It turns the Fierz ambiguity, inherent to approaches based on a bosonic decoupling of local fermionic interactions, into a convergence criterion. It is based on the approximation of the three-leg vertex by a coarse-grained vertex computed from a self-consistently determined cluster impurity model. The computed self-energies are, by construction, continuous functions of momentum. We show that, in three interaction and doping regimes of the two-dimensional Hubbard model, self-energies obtained with clusters of size four only are very close to numerically exact benchmark results. We show that the Fierz parameter, which parametrizes the freedom in the Hubbard-Stratonovich decoupling, can be used as a quality control parameter. By contrast, the GW+extended dynamical mean field theory approximation with four cluster sites is shown to yield good results only in the weak-coupling regime and for a particular decoupling. Finally, we show that the vertex has spatially nonlocal components only at low Matsubara frequencies.

Electron-impact coherence parameters for 41 P 1 excitation of zinc

NASA Astrophysics Data System (ADS)

Piwiński, Mariusz; Kłosowski, Łukasz; Chwirot, Stanisław; Fursa, Dmitry V.; Bray, Igor; Das, Tapasi; Srivastava, Rajesh

2018-04-01

We present electron-impact coherence parameters (EICP) for electron-impact excitation of 41 P 1 state of zinc atoms for collision energies 40 eV and 60 eV. The experimental results are presented together with convergent close-coupling and relativistic distorted-wave approximation theoretical predictions. The results are compared and discussed with EICP data for collision energies 80 eV and 100 eV.

Determination of $${{\\rm{\\Lambda }}}_{\\overline{{\\rm{MS}}}}$$ at five loops from holographic QCD

DOE PAGES

Deur, Alexandre; Brodsky, Stanley J.; de Téramond, Guy F.

2017-08-25

Here, the recent determination of themore » $$\\beta$$--function of the QCD running coupling $$\\alpha_{\\overline{MS}}(Q^2)$$ to five-loops, provides a verification of the convergence of a novel method for determining the fundamental QCD parameter $$\\Lambda_s$$ based on the Light-Front Holographic approach to nonperturbative QCD. The new 5-loop analysis, together with improvements in determining the holographic QCD nonperturbative scale parameter $$\\kappa$$ from hadronic spectroscopy, leads to an improved precision of the value of $$\\Lambda_s$$ in the $${\\overline{MS}}$$ scheme close to a factor of two; we find $$\\Lambda^{(3)}_{\\overline{MS}}=0.339\\pm0.019$$ GeV for $$n_{f}=3$$, in excellent agreement with the world average, $$\\Lambda_{\\overline{MS}}^{(3)}=0.332\\pm0.017$$ GeV. Lastly, we also discuss the constraints imposed on the scale dependence of the strong coupling in the nonperturbative domain by superconformal quantum mechanics and its holographic embedding in anti-de Sitter space.« less

The Iron Project & Opacity Project: Photoionization, radiative transitions of iron ions for Opacities and Astrophysical Applications

NASA Astrophysics Data System (ADS)

Zhao, Lianshui; Nahar, Sultana; Pradhan, Anil; Eissner, Werner

2017-04-01

We have carried out converged close coupling R-Matrix (CCC-RM) calculations for photoionization of Ne-like Fe XVII and demonstrate orders-of-magnitude enhancements in cross section due to successive core excitations. Convergence criteria are: (i) inclusion of sufficient number of residual ion Fe XVIII core states, (ii) high-resolution of myriad autoionizing resonances, and (iii) high-energy cross sections. We discuss verification of the conventional oscillator strength sum-rule in limited energy regions for bound-free plasma opacity. High energy cross sections are also under investigation. In order to obtain solar iron opacity at the boundary of the radiative and convection zones, we have studied the residual ion states that should provide convergence of resonances of other L-shell iron ions, Fe XIV - Fe XX, in the plasma region. Preliminary results from R-matrix calculations of photoionization cross sections will be reported. NSF, DOE, OSC.

Ultrasonic fluid flow measurement method and apparatus

DOEpatents

Kronberg, J.W.

1993-10-12

An apparatus for measuring the flow of a fluid in a pipe using ultrasonic waves. The apparatus comprises an ultrasonic generator, a lens for focusing the sound energy produced by the generator, and means for directing the focused energy into the side of the pipe through an opening and in a direction close to parallel to the long axis of the pipe. A cone carries the sound energy to the lens from the generator. Depending on the choice of materials, there may be a quarter-wave, acoustic impedance matching section between the generator and the cone to reduce the reflections of energy at the cone boundary. The lens material has an acoustic impedance similar to that of the cone material but a different sonic velocity so that the lens can converge the sound waves in the fluid. A transition section between the lens and the fluid helps to couple the energy to the fluid and assures it is directed as close to parallel to the fluid flow direction as possible. 3 figures.

Ultrasonic fluid flow measurement method and apparatus

DOEpatents

Kronberg, James W.

1993-01-01

An apparatus for measuring the flow of a fluid in a pipe using ultrasonic waves. The apparatus comprises an ultrasonic generator, a lens for focusing the sound energy produced by the generator, and means for directing the focused energy into the side of the pipe through an opening and in a direction close to parallel to the long axis of the pipe. A cone carries the sound energy to the lens from the generator. Depending on the choice of materials, there may be a quarter-wave, acoustic impedance matching section between the generator and the cone to reduce the reflections of energy at the cone boundary. The lens material has an acoustic impedance similar to that of the cone material but a different sonic velocity so that the lens can converge the sound waves in the fluid. A transition section between the lens and the fluid helps to couple the energy to the fluid and assures it is directed as close to parallel to the fluid flow direction as possible.

On the convergence of a discrete Kirchhoff triangle method valid for shells of arbitrary shape

NASA Astrophysics Data System (ADS)

Bernadou, Michel; Eiroa, Pilar Mato; Trouve, Pascal

1994-10-01

In a recent paper by the same authors, we have thoroughly described how to extend to the case of general shells the well known DKT (discrete Kirchhoff triangle) methods which are now classically used to solve plate problems. In that paper we have also detailed how to realize the implementation and reported some numerical results obtained for classical benchmarks. The aim of this paper is to prove the convergence of a closely related method and to obtain corresponding error estimates.

Fully coupled methods for multiphase morphodynamics

NASA Astrophysics Data System (ADS)

Michoski, C.; Dawson, C.; Mirabito, C.; Kubatko, E. J.; Wirasaet, D.; Westerink, J. J.

2013-09-01

We present numerical methods for a system of equations consisting of the two dimensional Saint-Venant shallow water equations (SWEs) fully coupled to a completely generalized Exner formulation of hydrodynamically driven sediment discharge. This formulation is implemented by way of a discontinuous Galerkin (DG) finite element method, using a Roe Flux for the advective components and the unified form for the dissipative components. We implement a number of Runge-Kutta time integrators, including a family of strong stability preserving (SSP) schemes, and Runge-Kutta Chebyshev (RKC) methods. A brief discussion is provided regarding implementational details for generalizable computer algebra tokenization using arbitrary algebraic fluxes. We then run numerical experiments to show standard convergence rates, and discuss important mathematical and numerical nuances that arise due to prominent features in the coupled system, such as the emergence of nondifferentiable and sharp zero crossing functions, radii of convergence in manufactured solutions, and nonconservative product (NCP) formalisms. Finally we present a challenging application model concerning hydrothermal venting across metalliferous muds in the presence of chemical reactions occurring in low pH environments.

Nonlinear Decoupling Control With ANFIS-Based Unmodeled Dynamics Compensation for a Class of Complex Industrial Processes.

PubMed

Zhang, Yajun; Chai, Tianyou; Wang, Hong; Wang, Dianhui; Chen, Xinkai

2018-06-01

Complex industrial processes are multivariable and generally exhibit strong coupling among their control loops with heavy nonlinear nature. These make it very difficult to obtain an accurate model. As a result, the conventional and data-driven control methods are difficult to apply. Using a twin-tank level control system as an example, a novel multivariable decoupling control algorithm with adaptive neural-fuzzy inference system (ANFIS)-based unmodeled dynamics (UD) compensation is proposed in this paper for a class of complex industrial processes. At first, a nonlinear multivariable decoupling controller with UD compensation is introduced. Different from the existing methods, the decomposition estimation algorithm using ANFIS is employed to estimate the UD, and the desired estimating and decoupling control effects are achieved. Second, the proposed method does not require the complicated switching mechanism which has been commonly used in the literature. This significantly simplifies the obtained decoupling algorithm and its realization. Third, based on some new lemmas and theorems, the conditions on the stability and convergence of the closed-loop system are analyzed to show the uniform boundedness of all the variables. This is then followed by the summary on experimental tests on a heavily coupled nonlinear twin-tank system that demonstrates the effectiveness and the practicability of the proposed method.

Simulating Space Capsule Water Landing with Explicit Finite Element Method

NASA Technical Reports Server (NTRS)

Wang, John T.; Lyle, Karen H.

2007-01-01

A study of using an explicit nonlinear dynamic finite element code for simulating the water landing of a space capsule was performed. The finite element model contains Lagrangian shell elements for the space capsule and Eulerian solid elements for the water and air. An Arbitrary Lagrangian Eulerian (ALE) solver and a penalty coupling method were used for predicting the fluid and structure interaction forces. The space capsule was first assumed to be rigid, so the numerical results could be correlated with closed form solutions. The water and air meshes were continuously refined until the solution was converged. The converged maximum deceleration predicted is bounded by the classical von Karman and Wagner solutions and is considered to be an adequate solution. The refined water and air meshes were then used in the models for simulating the water landing of a capsule model that has a flexible bottom. For small pitch angle cases, the maximum deceleration from the flexible capsule model was found to be significantly greater than the maximum deceleration obtained from the corresponding rigid model. For large pitch angle cases, the difference between the maximum deceleration of the flexible model and that of its corresponding rigid model is smaller. Test data of Apollo space capsules with a flexible heat shield qualitatively support the findings presented in this paper.

Rate of convergence of k-step Newton estimators to efficient likelihood estimators

Treesearch

Steve Verrill

2007-01-01

We make use of Cramer conditions together with the well-known local quadratic convergence of Newton?s method to establish the asymptotic closeness of k-step Newton estimators to efficient likelihood estimators. In Verrill and Johnson [2007. Confidence bounds and hypothesis tests for normal distribution coefficients of variation. USDA Forest Products Laboratory Research...

The interaction of pupil response with the vergence system.

PubMed

Feil, Moritz; Moser, Barbara; Abegg, Mathias

2017-11-01

A gaze shift from a target at distance to a target at near leads to pupillary constriction. The regulation of this pupillary near response is ill known. We investigated the impact of accommodation, convergence, and proximity on the pupillary diameter. We recorded pupil size and vergence eye movements with the use of an infrared eye tracker. We determined the pupillary response in four conditions: (1) after a gaze shift from far to near without accommodation, (2) after a gaze shift from far to near with neither accommodation nor convergence, (3) after accommodation alone, and (4) after accommodation with convergence without a gaze shift to near. These responses were compared to the pupil response of a full near response and to a gaze shift from one far target to another. We found a reliable pupillary near response. The removal of both accommodation and convergence in gaze shift from far to near abolished the pupillary near response. Accommodation alone did not induce pupillary constriction, while convergence and accommodation together induced a pupil response similar to the full near response. The main trigger for the pupillary response seems to be convergence. Neither accommodation nor proximity alone induce a significant pupillary constriction. This suggests that the miosis of the near triad is closely coupled to the vergence system rather than being independently regulated.

Differential cross sections for excitation of H 2 by low-energy electron impact

DOE PAGES

Hargreaves, Leigh R.; Bhari, S.; Adjari, B.; ...

2017-10-31

Experimental and theoretical differential cross sections (DCS) for the electron-impact excitation of molecular hydrogen to themore » $$B{}^{1}{{\\rm{\\Sigma }}}_{u}^{+}$$, $$c{}^{3}{{\\rm{\\Pi }}}_{u}$$, $$a{}^{3}{{\\rm{\\Sigma }}}_{g}^{+}$$, $$C{}^{1}{{\\rm{\\Pi }}}_{u}$$, and the $$E(F){}^{1}{{\\rm{\\Sigma }}}_{g}^{+}$$ states are presented at incident energies near to threshold. The experimental DCSs were taken at incident energies of 14, 15, 16 and 17.5 eV and for scattering angles from 10° to 130°. In conclusion, the theoretical DCSs are from the convergent close-coupling method which has recently successfully modeled differential electron scattering from H 2 when compared with available experiment at energies of 17.5 eV and above.« less

Differential cross sections for excitation of H 2 by low-energy electron impact

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

Hargreaves, Leigh R.; Bhari, S.; Adjari, B.

Experimental and theoretical differential cross sections (DCS) for the electron-impact excitation of molecular hydrogen to themore » $$B{}^{1}{{\\rm{\\Sigma }}}_{u}^{+}$$, $$c{}^{3}{{\\rm{\\Pi }}}_{u}$$, $$a{}^{3}{{\\rm{\\Sigma }}}_{g}^{+}$$, $$C{}^{1}{{\\rm{\\Pi }}}_{u}$$, and the $$E(F){}^{1}{{\\rm{\\Sigma }}}_{g}^{+}$$ states are presented at incident energies near to threshold. The experimental DCSs were taken at incident energies of 14, 15, 16 and 17.5 eV and for scattering angles from 10° to 130°. In conclusion, the theoretical DCSs are from the convergent close-coupling method which has recently successfully modeled differential electron scattering from H 2 when compared with available experiment at energies of 17.5 eV and above.« less

Boundary control for a constrained two-link rigid-flexible manipulator with prescribed performance

NASA Astrophysics Data System (ADS)

Cao, Fangfei; Liu, Jinkun

2018-05-01

In this paper, we consider a boundary control problem for a constrained two-link rigid-flexible manipulator. The nonlinear system is described by hybrid ordinary differential equation-partial differential equation (ODE-PDE) dynamic model. Based on the coupled ODE-PDE model, boundary control is proposed to regulate the joint positions and eliminate the elastic vibration simultaneously. With the help of prescribed performance functions, the tracking error can converge to an arbitrarily small residual set and the convergence rate is no less than a certain pre-specified value. Asymptotic stability of the closed-loop system is rigorously proved by the LaSalle's Invariance Principle extended to infinite-dimensional system. Numerical simulations are provided to demonstrate the effectiveness of the proposed controller.

Lagrangian particle method for compressible fluid dynamics

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

Samulyak, Roman; Wang, Xingyu; Chen, Hsin -Chiang

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multi-phase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremalmore » points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free inter-faces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order . The method is generalizable to coupled hyperbolic-elliptic systems. As a result, numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.« less

Lagrangian particle method for compressible fluid dynamics

DOE PAGES

Samulyak, Roman; Wang, Xingyu; Chen, Hsin -Chiang

2018-02-09

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multi-phase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremalmore » points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free inter-faces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order . The method is generalizable to coupled hyperbolic-elliptic systems. As a result, numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.« less

Cross-coupling between accommodation and convergence is optimized for a broad range of directions and distances of gaze.

PubMed

Nguyen, Dorothy; Vedamurthy, Indu; Schor, Clifton

2008-03-01

Accommodation and convergence systems are cross-coupled so that stimulation of one system produces responses by both systems. Ideally, the cross-coupled responses of accommodation and convergence match their respective stimuli. When expressed in diopters and meter angles, respectively, stimuli for accommodation and convergence are equal in the mid-sagittal plane when viewed with symmetrical convergence, where historically, the gains of the cross coupling (AC/A and CA/C ratios) have been quantified. However, targets at non-zero azimuth angles, when viewed with asymmetric convergence, present unequal stimuli for accommodation and convergence. Are the cross-links between the two systems calibrated to compensate for stimulus mismatches that increase with gaze-azimuth? We measured the response AC/A and stimulus CA/C ratios at zero azimuth, 17.5 and 30 deg of rightward gaze eccentricities with a Badal Optometer and Wheatstone-mirror haploscope. AC/A ratios were measured under open-loop convergence conditions along the iso-accommodation circle (locus of points that stimulate approximately equal amounts of accommodation to the two eyes at all azimuth angles). CA/C ratios were measured under open-loop accommodation conditions along the iso-vergence circle (locus of points that stimulate constant convergence at all azimuth angles). Our results show that the gain of accommodative-convergence (AC/A ratio) decreased and the bias of convergence-accommodation increased at the 30 deg gaze eccentricity. These changes are in directions that compensate for stimulus mismatches caused by spatial-viewing geometry during asymmetric convergence.

The Uniform Convergence of Eigenfunction Expansions of Schrödinger Operator in the Nikolskii Classes {H}_{p}^{\\alpha }(\\bar{\\Omega })

NASA Astrophysics Data System (ADS)

Jamaludin, N. A.; Ahmedov, A.

2017-09-01

Many boundary value problems in the theory of partial differential equations can be solved by separation methods of partial differential equations. When Schrödinger operator is considered then the influence of the singularity of potential on the solution of the partial differential equation is interest of researchers. In this paper the problems of the uniform convergence of the eigenfunction expansions of the functions from corresponding to the Schrödinger operator with the potential from classes of Sobolev are investigated. The spectral function corresponding to the Schrödinger operator is estimated in closed domain. The isomorphism of the Nikolskii classes is applied to prove uniform convergence of eigenfunction expansions of Schrödinger operator in closed domain.

An Efficient Numerical Method for Computing Synthetic Seismograms for a Layered Half-space with Sources and Receivers at Close or Same Depths

NASA Astrophysics Data System (ADS)

Zhang, H.-m.; Chen, X.-f.; Chang, S.

- It is difficult to compute synthetic seismograms for a layered half-space with sources and receivers at close to or the same depths using the generalized R/T coefficient method (Kennett, 1983; Luco and Apsel, 1983; Yao and Harkrider, 1983; Chen, 1993), because the wavenumber integration converges very slowly. A semi-analytic method for accelerating the convergence, in which part of the integration is implemented analytically, was adopted by some authors (Apsel and Luco, 1983; Hisada, 1994, 1995). In this study, based on the principle of the Repeated Averaging Method (Dahlquist and Björck, 1974; Chang, 1988), we propose an alternative, efficient, numerical method, the peak-trough averaging method (PTAM), to overcome the difficulty mentioned above. Compared with the semi-analytic method, PTAM is not only much simpler mathematically and easier to implement in practice, but also more efficient. Using numerical examples, we illustrate the validity, accuracy and efficiency of the new method.

Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations.

PubMed

Köhn, Andreas

2010-11-07

The coupled-cluster singles and doubles method augmented with single Slater-type correlation factors (CCSD-F12) determined by the cusp conditions (also denoted as SP ansatz) yields results close to the basis set limit with only small overhead compared to conventional CCSD. Quantitative calculations on many-electron systems, however, require to include the effect of connected triple excitations at least. In this contribution, the recently proposed [A. Köhn, J. Chem. Phys. 130, 131101 (2009)] extended SP ansatz and its application to the noniterative triples correction CCSD(T) is reviewed. The approach allows to include explicit correlation into connected triple excitations without introducing additional unknown parameters. The explicit expressions are presented and analyzed, and possible simplifications to arrive at a computationally efficient scheme are suggested. Numerical tests based on an implementation obtained by an automated approach are presented. Using a partial wave expansion for the neon atom, we can show that the proposed ansatz indeed leads to the expected (L(max)+1)(-7) convergence of the noniterative triples correction, where L(max) is the maximum angular momentum in the orbital expansion. Further results are reported for a test set of 29 molecules, employing Peterson's F12-optimized basis sets. We find that the customary approach of using the conventional noniterative triples correction on top of a CCSD-F12 calculation leads to significant basis set errors. This, however, is not always directly visible for total CCSD(T) energies due to fortuitous error compensation. The new approach offers a thoroughly explicitly correlated CCSD(T)-F12 method with improved basis set convergence of the triples contributions to both total and relative energies.

Passive method of eliminating accommodation/convergence disparity in stereoscopic head-mounted displays

NASA Astrophysics Data System (ADS)

Eichenlaub, Jesse B.

2005-03-01

The difference in accommodation and convergence distance experienced when viewing stereoscopic displays has long been recognized as a source of visual discomfort. It is especially problematic in head mounted virtual reality and enhanced reality displays, where images must often be displayed across a large depth range or superimposed on real objects. DTI has demonstrated a novel method of creating stereoscopic images in which the focus and fixation distances are closely matched for all parts of the scene from close distances to infinity. The method is passive in the sense that it does not rely on eye tracking, moving parts, variable focus optics, vibrating optics, or feedback loops. The method uses a rapidly changing illumination pattern in combination with a high speed microdisplay to create cones of light that converge at different distances to form the voxels of a high resolution space filling image. A bench model display was built and a series of visual tests were performed in order to demonstrate the concept and investigate both its capabilities and limitations. Results proved conclusively that real optical images were being formed and that observers had to change their focus to read text or see objects at different distances

Detection of coupling delay: A problem not yet solved

NASA Astrophysics Data System (ADS)

Coufal, David; Jakubík, Jozef; Jajcay, Nikola; Hlinka, Jaroslav; Krakovská, Anna; Paluš, Milan

2017-08-01

Nonparametric detection of coupling delay in unidirectionally and bidirectionally coupled nonlinear dynamical systems is examined. Both continuous and discrete-time systems are considered. Two methods of detection are assessed—the method based on conditional mutual information—the CMI method (also known as the transfer entropy method) and the method of convergent cross mapping—the CCM method. Computer simulations show that neither method is generally reliable in the detection of coupling delays. For continuous-time chaotic systems, the CMI method appears to be more sensitive and applicable in a broader range of coupling parameters than the CCM method. In the case of tested discrete-time dynamical systems, the CCM method has been found to be more sensitive, while the CMI method required much stronger coupling strength in order to bring correct results. However, when studied systems contain a strong oscillatory component in their dynamics, results of both methods become ambiguous. The presented study suggests that results of the tested algorithms should be interpreted with utmost care and the nonparametric detection of coupling delay, in general, is a problem not yet solved.

On coupling fluid plasma and kinetic neutral physics models

DOE PAGES

Joseph, I.; Rensink, M. E.; Stotler, D. P.; ...

2017-03-01

The coupled fluid plasma and kinetic neutral physics equations are analyzed through theory and simulation of benchmark cases. It is shown that coupling methods that do not treat the coupling rates implicitly are restricted to short time steps for stability. Fast charge exchange, ionization and recombination coupling rates exist, even after constraining the solution by requiring that the neutrals are at equilibrium. For explicit coupling, the present implementation of Monte Carlo correlated sampling techniques does not allow for complete convergence in slab geometry. For the benchmark case, residuals decay with particle number and increase with grid size, indicating that theymore » scale in a manner that is similar to the theoretical prediction for nonlinear bias error. Progress is reported on implementation of a fully implicit Jacobian-free Newton–Krylov coupling scheme. The present block Jacobi preconditioning method is still sensitive to time step and methods that better precondition the coupled system are under investigation.« less

Short-term Time Step Convergence in a Climate Model

DOE PAGES

Wan, Hui; Rasch, Philip J.; Taylor, Mark; ...

2015-02-11

A testing procedure is designed to assess the convergence property of a global climate model with respect to time step size, based on evaluation of the root-mean-square temperature difference at the end of very short (1 h) simulations with time step sizes ranging from 1 s to 1800 s. A set of validation tests conducted without sub-grid scale parameterizations confirmed that the method was able to correctly assess the convergence rate of the dynamical core under various configurations. The testing procedure was then applied to the full model, and revealed a slow convergence of order 0.4 in contrast to themore » expected first-order convergence. Sensitivity experiments showed without ambiguity that the time stepping errors in the model were dominated by those from the stratiform cloud parameterizations, in particular the cloud microphysics. This provides a clear guidance for future work on the design of more accurate numerical methods for time stepping and process coupling in the model.« less

Neuronal Control of Swimming Behavior: Comparison of Vertebrate and Invertebrate Model Systems

PubMed Central

Mullins, Olivia J.; Hackett, John T.; Buchanan, James T.; Friesen, W. Otto

2010-01-01

Swimming movements in the leech and lamprey are highly analogous, and lack homology. Thus, similarities in mechanisms must arise from convergent evolution rather than from common ancestry. Despite over forty years of parallel investigations into this annelid and primitive vertebrate, a close comparison of the approaches and results of this research is lacking. The present review evaluates the neural mechanisms underlying swimming in these two animals and describes the many similarities that provide intriguing examples of convergent evolution. Specifically, we discuss swim initiation, maintenance and termination, isolated nervous system preparations, neural-circuitry, central oscillators, intersegmental coupling, phase lags, cycle periods and sensory feedback. Comparative studies between species highlight mechanisms that optimize behavior and allow us a broader understanding of nervous system function. PMID:21093529

Coupled SPH-FV method with net vorticity and mass transfer

NASA Astrophysics Data System (ADS)

Chiron, L.; Marrone, S.; Di Mascio, A.; Le Touzé, D.

2018-07-01

Recently, an algorithm for coupling a Finite Volume (FV) method, that discretize the Navier-Stokes equations on block structured Eulerian grids, with the weakly-compressible Lagrangian Smoothed Particle Hydrodynamics (SPH) was presented in [16]. The algorithm takes advantage of the SPH method to discretize flow regions close to free-surfaces and of the FV method to resolve the bulk flow and the wall regions. The continuity between the two solutions is guaranteed by overlapping zones. Here we extend the algorithm by adding the possibility to have: 1) net mass transfer between the SPH and FV sub-domains; 2) free-surface across the overlapping region. In this context, particle generation at common boundaries is required to prevent depletion or clustering of particles. This operation is not trivial, because consistency between the Lagrangian and Eulerian description of the flow must be retained to ensure mass conservation. We propose here a new coupling paradigm that extends the algorithm developed in [16] and renders it suitable to test cases where vorticity and free surface significantly pass from one domain to the other. On the SPH side, a novel technique for the creation/deletion of particle was developed. On the FV side, the information recovered from the SPH solver are exploited to improve free surface prediction in a fashion that resemble the Particle Level-Set algorithms. The combination of the two new features was tested and validated in a number of test cases where both vorticity and front evolution are important. Convergence and robustness of the algorithm are shown.

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations.

PubMed

Jiang, Wei; Roux, Benoît

2010-07-01

Free Energy Perturbation with Replica Exchange Molecular Dynamics (FEP/REMD) offers a powerful strategy to improve the convergence of free energy computations. In particular, it has been shown previously that a FEP/REMD scheme allowing random moves within an extended replica ensemble of thermodynamic coupling parameters "lambda" can improve the statistical convergence in calculations of absolute binding free energy of ligands to proteins [J. Chem. Theory Comput. 2009, 5, 2583]. In the present study, FEP/REMD is extended and combined with an accelerated MD simulations method based on Hamiltonian replica-exchange MD (H-REMD) to overcome the additional problems arising from the existence of kinetically trapped conformations within the protein receptor. In the combined strategy, each system with a given thermodynamic coupling factor lambda in the extended ensemble is further coupled with a set of replicas evolving on a biased energy surface with boosting potentials used to accelerate the inter-conversion among different rotameric states of the side chains in the neighborhood of the binding site. Exchanges are allowed to occur alternatively along the axes corresponding to the thermodynamic coupling parameter lambda and the boosting potential, in an extended dual array of coupled lambda- and H-REMD simulations. The method is implemented on the basis of new extensions to the REPDSTR module of the biomolecular simulation program CHARMM. As an illustrative example, the absolute binding free energy of p-xylene to the nonpolar cavity of the L99A mutant of T4 lysozyme was calculated. The tests demonstrate that the dual lambda-REMD and H-REMD simulation scheme greatly accelerates the configurational sampling of the rotameric states of the side chains around the binding pocket, thereby improving the convergence of the FEP computations.

A comparative study of finite element and finite difference methods for Cauchy-Riemann type equations

NASA Technical Reports Server (NTRS)

Fix, G. J.; Rose, M. E.

1983-01-01

A least squares formulation of the system divu = rho, curlu = zeta is surveyed from the viewpoint of both finite element and finite difference methods. Closely related arguments are shown to establish convergence estimates.

A spectral hybridizable discontinuous Galerkin method for elastic-acoustic wave propagation

NASA Astrophysics Data System (ADS)

Terrana, S.; Vilotte, J. P.; Guillot, L.

2018-04-01

We introduce a time-domain, high-order in space, hybridizable discontinuous Galerkin (DG) spectral element method (HDG-SEM) for wave equations in coupled elastic-acoustic media. The method is based on a first-order hyperbolic velocity-strain formulation of the wave equations written in conservative form. This method follows the HDG approach by introducing a hybrid unknown, which is the approximation of the velocity on the elements boundaries, as the only globally (i.e. interelement) coupled degrees of freedom. In this paper, we first present a hybridized formulation of the exact Riemann solver at the element boundaries, taking into account elastic-elastic, acoustic-acoustic and elastic-acoustic interfaces. We then use this Riemann solver to derive an explicit construction of the HDG stabilization function τ for all the above-mentioned interfaces. We thus obtain an HDG scheme for coupled elastic-acoustic problems. This scheme is then discretized in space on quadrangular/hexahedral meshes using arbitrary high-order polynomial basis for both volumetric and hybrid fields, using an approach similar to the spectral element methods. This leads to a semi-discrete system of algebraic differential equations (ADEs), which thanks to the structure of the global conservativity condition can be reformulated easily as a classical system of first-order ordinary differential equations in time, allowing the use of classical explicit or implicit time integration schemes. When an explicit time scheme is used, the HDG method can be seen as a reformulation of a DG with upwind fluxes. The introduction of the velocity hybrid unknown leads to relatively simple computations at the element boundaries which, in turn, makes the HDG approach competitive with the DG-upwind methods. Extensive numerical results are provided to illustrate and assess the accuracy and convergence properties of this HDG-SEM. The approximate velocity is shown to converge with the optimal order of k + 1 in the L2-norm, when element polynomials of order k are used, and to exhibit the classical spectral convergence of SEM. Additional inexpensive local post-processing in both the elastic and the acoustic case allow to achieve higher convergence orders. The HDG scheme provides a natural framework for coupling classical, continuous Galerkin SEM with HDG-SEM in the same simulation, and it is shown numerically in this paper. As such, the proposed HDG-SEM can combine the efficiency of the continuous SEM with the flexibility of the HDG approaches. Finally, more complex numerical results, inspired from real geophysical applications, are presented to illustrate the capabilities of the method for wave propagation in heterogeneous elastic-acoustic media with complex geometries.

A numerical approach for simulating fluid structure interaction of flexible thin shells undergoing arbitrarily large deformations in complex domains

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

Gilmanov, Anvar, E-mail: agilmano@umn.edu; Le, Trung Bao, E-mail: lebao002@umn.edu; Sotiropoulos, Fotis, E-mail: fotis@umn.edu

We present a new numerical methodology for simulating fluid–structure interaction (FSI) problems involving thin flexible bodies in an incompressible fluid. The FSI algorithm uses the Dirichlet–Neumann partitioning technique. The curvilinear immersed boundary method (CURVIB) is coupled with a rotation-free finite element (FE) model for thin shells enabling the efficient simulation of FSI problems with arbitrarily large deformation. Turbulent flow problems are handled using large-eddy simulation with the dynamic Smagorinsky model in conjunction with a wall model to reconstruct boundary conditions near immersed boundaries. The CURVIB and FE solvers are coupled together on the flexible solid–fluid interfaces where the structural nodalmore » positions, displacements, velocities and loads are calculated and exchanged between the two solvers. Loose and strong coupling FSI schemes are employed enhanced by the Aitken acceleration technique to ensure robust coupling and fast convergence especially for low mass ratio problems. The coupled CURVIB-FE-FSI method is validated by applying it to simulate two FSI problems involving thin flexible structures: 1) vortex-induced vibrations of a cantilever mounted in the wake of a square cylinder at different mass ratios and at low Reynolds number; and 2) the more challenging high Reynolds number problem involving the oscillation of an inverted elastic flag. For both cases the computed results are in excellent agreement with previous numerical simulations and/or experiential measurements. Grid convergence tests/studies are carried out for both the cantilever and inverted flag problems, which show that the CURVIB-FE-FSI method provides their convergence. Finally, the capability of the new methodology in simulations of complex cardiovascular flows is demonstrated by applying it to simulate the FSI of a tri-leaflet, prosthetic heart valve in an anatomic aorta and under physiologic pulsatile conditions.« less

On the Coupling Time of the Heat-Bath Process for the Fortuin-Kasteleyn Random-Cluster Model

NASA Astrophysics Data System (ADS)

Collevecchio, Andrea; Elçi, Eren Metin; Garoni, Timothy M.; Weigel, Martin

2018-01-01

We consider the coupling from the past implementation of the random-cluster heat-bath process, and study its random running time, or coupling time. We focus on hypercubic lattices embedded on tori, in dimensions one to three, with cluster fugacity at least one. We make a number of conjectures regarding the asymptotic behaviour of the coupling time, motivated by rigorous results in one dimension and Monte Carlo simulations in dimensions two and three. Amongst our findings, we observe that, for generic parameter values, the distribution of the appropriately standardized coupling time converges to a Gumbel distribution, and that the standard deviation of the coupling time is asymptotic to an explicit universal constant multiple of the relaxation time. Perhaps surprisingly, we observe these results to hold both off criticality, where the coupling time closely mimics the coupon collector's problem, and also at the critical point, provided the cluster fugacity is below the value at which the transition becomes discontinuous. Finally, we consider analogous questions for the single-spin Ising heat-bath process.

A convergent 2D finite-difference scheme for the Dirac–Poisson system and the simulation of graphene

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

Brinkman, D., E-mail: Daniel.Brinkman@asu.edu; School of Mathematical and Statistical Sciences, Arizona State University, Tempe, AZ 85287; Heitzinger, C., E-mail: Clemens.Heitzinger@asu.edu

2014-01-15

We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac–Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac–Poisson system where potentials act as beam splitters or Veselago lenses.

A new convergence analysis and perturbation resilience of some accelerated proximal forward-backward algorithms with errors

NASA Astrophysics Data System (ADS)

Reem, Daniel; De Pierro, Alvaro

2017-04-01

Many problems in science and engineering involve, as part of their solution process, the consideration of a separable function which is the sum of two convex functions, one of them possibly non-smooth. Recently a few works have discussed inexact versions of several accelerated proximal methods aiming at solving this minimization problem. This paper shows that inexact versions of a method of Beck and Teboulle (fast iterative shrinkable tresholding algorithm) preserve, in a Hilbert space setting, the same (non-asymptotic) rate of convergence under some assumptions on the decay rate of the error terms The notion of inexactness discussed here seems to be rather simple, but, interestingly, when comparing to related works, closely related decay rates of the errors terms yield closely related convergence rates. The derivation sheds some light on the somewhat mysterious origin of some parameters which appear in various accelerated methods. A consequence of the analysis is that the accelerated method is perturbation resilient, making it suitable, in principle, for the superiorization methodology. By taking this into account, we re-examine the superiorization methodology and significantly extend its scope. This work was supported by FAPESP 2013/19504-9. The second author was supported also by CNPq grant 306030/2014-4.

A robust direct-integration method for rotorcraft maneuver and periodic response

NASA Technical Reports Server (NTRS)

Panda, Brahmananda

1992-01-01

The Newmark-Beta method and the Newton-Raphson iteration scheme are combined to develop a direct-integration method for evaluating the maneuver and periodic-response expressions for rotorcraft. The method requires the generation of Jacobians and includes higher derivatives in the formulation of the geometric stiffness matrix to enhance the convergence of the system. The method leads to effective convergence with nonlinear structural dynamics and aerodynamic terms. Singularities in the matrices can be addressed with the method as they arise from a Lagrange multiplier approach for coupling equations with nonlinear constraints. The method is also shown to be general enough to handle singularities from quasisteady control-system models. The method is shown to be more general and robust than the similar 2GCHAS method for analyzing rotorcraft dynamics.

Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

NASA Astrophysics Data System (ADS)

Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

2007-11-01

Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

Effect of Finite Particle Size on Convergence of Point Particle Models in Euler-Lagrange Multiphase Dispersed Flow

NASA Astrophysics Data System (ADS)

Nili, Samaun; Park, Chanyoung; Haftka, Raphael T.; Kim, Nam H.; Balachandar, S.

2017-11-01

Point particle methods are extensively used in simulating Euler-Lagrange multiphase dispersed flow. When particles are much smaller than the Eulerian grid the point particle model is on firm theoretical ground. However, this standard approach of evaluating the gas-particle coupling at the particle center fails to converge as the Eulerian grid is reduced below particle size. We present an approach to model the interaction between particles and fluid for finite size particles that permits convergence. We use the generalized Faxen form to compute the force on a particle and compare the results against traditional point particle method. We apportion the different force components on the particle to fluid cells based on the fraction of particle volume or surface in the cell. The application is to a one-dimensional model of shock propagation through a particle-laden field at moderate volume fraction, where the convergence is achieved for a well-formulated force model and back coupling for finite size particles. Comparison with 3D direct fully resolved numerical simulations will be used to check if the approach also improves accuracy compared to the point particle model. Work supported by the U.S. Department of Energy, National Nuclear Security Administration, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

Optimizing the learning rate for adaptive estimation of neural encoding models

PubMed Central

2018-01-01

Closed-loop neurotechnologies often need to adaptively learn an encoding model that relates the neural activity to the brain state, and is used for brain state decoding. The speed and accuracy of adaptive learning algorithms are critically affected by the learning rate, which dictates how fast model parameters are updated based on new observations. Despite the importance of the learning rate, currently an analytical approach for its selection is largely lacking and existing signal processing methods vastly tune it empirically or heuristically. Here, we develop a novel analytical calibration algorithm for optimal selection of the learning rate in adaptive Bayesian filters. We formulate the problem through a fundamental trade-off that learning rate introduces between the steady-state error and the convergence time of the estimated model parameters. We derive explicit functions that predict the effect of learning rate on error and convergence time. Using these functions, our calibration algorithm can keep the steady-state parameter error covariance smaller than a desired upper-bound while minimizing the convergence time, or keep the convergence time faster than a desired value while minimizing the error. We derive the algorithm both for discrete-valued spikes modeled as point processes nonlinearly dependent on the brain state, and for continuous-valued neural recordings modeled as Gaussian processes linearly dependent on the brain state. Using extensive closed-loop simulations, we show that the analytical solution of the calibration algorithm accurately predicts the effect of learning rate on parameter error and convergence time. Moreover, the calibration algorithm allows for fast and accurate learning of the encoding model and for fast convergence of decoding to accurate performance. Finally, larger learning rates result in inaccurate encoding models and decoders, and smaller learning rates delay their convergence. The calibration algorithm provides a novel analytical approach to predictably achieve a desired level of error and convergence time in adaptive learning, with application to closed-loop neurotechnologies and other signal processing domains. PMID:29813069

Optimizing the learning rate for adaptive estimation of neural encoding models.

PubMed

Hsieh, Han-Lin; Shanechi, Maryam M

2018-05-01

Closed-loop neurotechnologies often need to adaptively learn an encoding model that relates the neural activity to the brain state, and is used for brain state decoding. The speed and accuracy of adaptive learning algorithms are critically affected by the learning rate, which dictates how fast model parameters are updated based on new observations. Despite the importance of the learning rate, currently an analytical approach for its selection is largely lacking and existing signal processing methods vastly tune it empirically or heuristically. Here, we develop a novel analytical calibration algorithm for optimal selection of the learning rate in adaptive Bayesian filters. We formulate the problem through a fundamental trade-off that learning rate introduces between the steady-state error and the convergence time of the estimated model parameters. We derive explicit functions that predict the effect of learning rate on error and convergence time. Using these functions, our calibration algorithm can keep the steady-state parameter error covariance smaller than a desired upper-bound while minimizing the convergence time, or keep the convergence time faster than a desired value while minimizing the error. We derive the algorithm both for discrete-valued spikes modeled as point processes nonlinearly dependent on the brain state, and for continuous-valued neural recordings modeled as Gaussian processes linearly dependent on the brain state. Using extensive closed-loop simulations, we show that the analytical solution of the calibration algorithm accurately predicts the effect of learning rate on parameter error and convergence time. Moreover, the calibration algorithm allows for fast and accurate learning of the encoding model and for fast convergence of decoding to accurate performance. Finally, larger learning rates result in inaccurate encoding models and decoders, and smaller learning rates delay their convergence. The calibration algorithm provides a novel analytical approach to predictably achieve a desired level of error and convergence time in adaptive learning, with application to closed-loop neurotechnologies and other signal processing domains.

Efficient Approaches for Evaluating the Planar Microstrip Green's Function and its Applications to the Analysis of Microstrip Antennas.

NASA Astrophysics Data System (ADS)

Barkeshli, Sina

A relatively simple and efficient closed form asymptotic representation of the microstrip dyadic surface Green's function is developed. The large parameter in this asymptotic development is proportional to the lateral separation between the source and field points along the planar microstrip configuration. Surprisingly, this asymptotic solution remains accurate even for very small (almost two tenths of a wavelength) lateral separation of the source and field points. The present asymptotic Green's function will thus allow a very efficient calculation of the currents excited on microstrip antenna patches/feed lines and monolithic millimeter and microwave integrated circuit (MIMIC) elements based on a moment method (MM) solution of an integral equation for these currents. The kernal of the latter integral equation is the present asymptotic form of the microstrip Green's function. It is noted that the conventional Sommerfeld integral representation of the microstrip surface Green's function is very poorly convergent when used in this MM formulation. In addition, an efficient exact steepest descent path integral form employing a radially propagating representation of the microstrip dyadic Green's function is also derived which exhibits a relatively faster convergence when compared to the conventional Sommerfeld integral representation. The same steepest descent form could also be obtained by deforming the integration contour of the conventional Sommerfeld representation; however, the radially propagating integral representation exhibits better convergence properties for laterally separated source and field points even before the steepest descent path of integration is used. Numerical results based on the efficient closed form asymptotic solution for the microstrip surface Green's function developed in this work are presented for the mutual coupling between a pair of dipoles on a single layer grounded dielectric slab. The accuracy of the latter calculations is confirmed by comparison with results based on an exact integral representation for that Green's function.

A method of recovering the initial vectors of globally coupled map lattices based on symbolic dynamics

NASA Astrophysics Data System (ADS)

Sun, Li-Sha; Kang, Xiao-Yun; Zhang, Qiong; Lin, Lan-Xin

2011-12-01

Based on symbolic dynamics, a novel computationally efficient algorithm is proposed to estimate the unknown initial vectors of globally coupled map lattices (CMLs). It is proved that not all inverse chaotic mapping functions are satisfied for contraction mapping. It is found that the values in phase space do not always converge on their initial values with respect to sufficient backward iteration of the symbolic vectors in terms of global convergence or divergence (CD). Both CD property and the coupling strength are directly related to the mapping function of the existing CML. Furthermore, the CD properties of Logistic, Bernoulli, and Tent chaotic mapping functions are investigated and compared. Various simulation results and the performances of the initial vector estimation with different signal-to-noise ratios (SNRs) are also provided to confirm the proposed algorithm. Finally, based on the spatiotemporal chaotic characteristics of the CML, the conditions of estimating the initial vectors using symbolic dynamics are discussed. The presented method provides both theoretical and experimental results for better understanding and characterizing the behaviours of spatiotemporal chaotic systems.

Limitations of the method of complex basis functions

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

Baumel, R.T.; Crocker, M.C.; Nuttall, J.

1975-08-01

The method of complex basis functions proposed by Rescigno and Reinhardt is applied to the calculation of the amplitude in a model problem which can be treated analytically. It is found for an important class of potentials, including some of infinite range and also the square well, that the method does not provide a converging sequence of approximations. However, in some cases, approximations of relatively low order might be close to the correct result. The method is also applied to S-wave e-H elastic scattering above the ionization threshold, and spurious ''convergence'' to the wrong result is found. A procedure whichmore » might overcome the difficulties of the method is proposed.« less

A 1D-2D coupled SPH-SWE model applied to open channel flow simulations in complicated geometries

NASA Astrophysics Data System (ADS)

Chang, Kao-Hua; Sheu, Tony Wen-Hann; Chang, Tsang-Jung

2018-05-01

In this study, a one- and two-dimensional (1D-2D) coupled model is developed to solve the shallow water equations (SWEs). The solutions are obtained using a Lagrangian meshless method called smoothed particle hydrodynamics (SPH) to simulate shallow water flows in converging, diverging and curved channels. A buffer zone is introduced to exchange information between the 1D and 2D SPH-SWE models. Interpolated water discharge values and water surface levels at the internal boundaries are prescribed as the inflow/outflow boundary conditions in the two SPH-SWE models. In addition, instead of using the SPH summation operator, we directly solve the continuity equation by introducing a diffusive term to suppress oscillations in the predicted water depth. The performance of the two approaches in calculating the water depth is comprehensively compared through a case study of a straight channel. Additionally, three benchmark cases involving converging, diverging and curved channels are adopted to demonstrate the ability of the proposed 1D and 2D coupled SPH-SWE model through comparisons with measured data and predicted mesh-based numerical results. The proposed model provides satisfactory accuracy and guaranteed convergence.

Numerical simulations of piecewise deterministic Markov processes with an application to the stochastic Hodgkin-Huxley model.

PubMed

Ding, Shaojie; Qian, Min; Qian, Hong; Zhang, Xuejuan

2016-12-28

The stochastic Hodgkin-Huxley model is one of the best-known examples of piecewise deterministic Markov processes (PDMPs), in which the electrical potential across a cell membrane, V(t), is coupled with a mesoscopic Markov jump process representing the stochastic opening and closing of ion channels embedded in the membrane. The rates of the channel kinetics, in turn, are voltage-dependent. Due to this interdependence, an accurate and efficient sampling of the time evolution of the hybrid stochastic systems has been challenging. The current exact simulation methods require solving a voltage-dependent hitting time problem for multiple path-dependent intensity functions with random thresholds. This paper proposes a simulation algorithm that approximates an alternative representation of the exact solution by fitting the log-survival function of the inter-jump dwell time, H(t), with a piecewise linear one. The latter uses interpolation points that are chosen according to the time evolution of the H(t), as the numerical solution to the coupled ordinary differential equations of V(t) and H(t). This computational method can be applied to all PDMPs. Pathwise convergence of the approximated sample trajectories to the exact solution is proven, and error estimates are provided. Comparison with a previous algorithm that is based on piecewise constant approximation is also presented.

A coupled implicit method for chemical non-equilibrium flows at all speeds

NASA Technical Reports Server (NTRS)

Shuen, Jian-Shun; Chen, Kuo-Huey; Choi, Yunho

1993-01-01

The present time-accurate coupled-solution procedure addresses the chemical nonequilibrium Navier-Stokes equations over a wide Mach-number range uses, in conjunction with the strong conservation form of the governing equations, five unknown primitive variables. The numerical tests undertaken address steady convergent-divergent nozzle flows with air dissociation/recombination, dump combustor flows with n-pentane/air chemistry, and unsteady nonreacting cavity flows.

Frequency adjustment and synchrony in networks of delayed pulse-coupled oscillators

NASA Astrophysics Data System (ADS)

Nishimura, Joel

2015-01-01

We introduce a system of pulse-coupled oscillators that can change both their phases and frequencies and prove that when there is a separation of time scales between phase and frequency adjustment the system converges to exact synchrony on strongly connected graphs with time delays. The analysis involves decomposing the network into a forest of tree-like structures that capture causality. These results provide a robust method of sensor net synchronization as well as demonstrate a new avenue of possible pulse-coupled oscillator research.

Simulation of fluid-structure interaction in micropumps by coupling of two commercial finite element programs

NASA Astrophysics Data System (ADS)

Klein, Andreas; Gerlach, Gerald

1998-09-01

This paper deals with the simulation of the fluid-structure interaction phenomena in micropumps. The proposed solution approach is based on external coupling of two different solvers, which are considered here as `black boxes'. Therefore, no specific intervention is necessary into the program code, and solvers can be exchanged arbitrarily. For the realization of the external iteration loop, two algorithms are considered: the relaxation-based Gauss-Seidel method and the computationally more extensive Newton method. It is demonstrated in terms of a simplified test case, that for rather weak coupling, the Gauss-Seidel method is sufficient. However, by simply changing the considered fluid from air to water, the two physical domains become strongly coupled, and the Gauss-Seidel method fails to converge in this case. The Newton iteration scheme must be used instead.

An automatic multigrid method for the solution of sparse linear systems

NASA Technical Reports Server (NTRS)

Shapira, Yair; Israeli, Moshe; Sidi, Avram

1993-01-01

An automatic version of the multigrid method for the solution of linear systems arising from the discretization of elliptic PDE's is presented. This version is based on the structure of the algebraic system solely, and does not use the original partial differential operator. Numerical experiments show that for the Poisson equation the rate of convergence of our method is equal to that of classical multigrid methods. Moreover, the method is robust in the sense that its high rate of convergence is conserved for other classes of problems: non-symmetric, hyperbolic (even with closed characteristics) and problems on non-uniform grids. No double discretization or special treatment of sub-domains (e.g. boundaries) is needed. When supplemented with a vector extrapolation method, high rates of convergence are achieved also for anisotropic and discontinuous problems and also for indefinite Helmholtz equations. A new double discretization strategy is proposed for finite and spectral element schemes and is found better than known strategies.

Automatic treatment of the variance estimation bias in TRIPOLI-4 criticality calculations

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

Dumonteil, E.; Malvagi, F.

2012-07-01

The central limit (CLT) theorem States conditions under which the mean of a sufficiently large number of independent random variables, each with finite mean and variance, will be approximately normally distributed. The use of Monte Carlo transport codes, such as Tripoli4, relies on those conditions. While these are verified in protection applications (the cycles provide independent measurements of fluxes and related quantities), the hypothesis of independent estimates/cycles is broken in criticality mode. Indeed the power iteration technique used in this mode couples a generation to its progeny. Often, after what is called 'source convergence' this coupling almost disappears (the solutionmore » is closed to equilibrium) but for loosely coupled systems, such as for PWR or large nuclear cores, the equilibrium is never found, or at least may take time to reach, and the variance estimation such as allowed by the CLT is under-evaluated. In this paper we first propose, by the mean of two different methods, to evaluate the typical correlation length, as measured in cycles number, and then use this information to diagnose correlation problems and to provide an improved variance estimation. Those two methods are based on Fourier spectral decomposition and on the lag k autocorrelation calculation. A theoretical modeling of the autocorrelation function, based on Gauss-Markov stochastic processes, will also be presented. Tests will be performed with Tripoli4 on a PWR pin cell. (authors)« less

A coupled ALE-AMR method for shock hydrodynamics

DOE PAGES

Waltz, J.; Bakosi, J.

2018-03-05

We present a numerical method combining adaptive mesh refinement (AMR) with arbitrary Lagrangian-Eulerian (ALE) mesh motion for the simulation of shock hydrodynamics on unstructured grids. The primary goal of the coupled method is to use AMR to reduce numerical error in ALE simulations at reduced computational expense relative to uniform fine mesh calculations, in the same manner that AMR has been used in Eulerian simulations. We also identify deficiencies with ALE methods that AMR is able to mitigate, and discuss the unique coupling challenges. The coupled method is demonstrated using three-dimensional unstructured meshes of up to O(10 7) tetrahedral cells.more » Convergence of ALE-AMR solutions towards both uniform fine mesh ALE results and analytic solutions is demonstrated. Speed-ups of 5-10× for a given level of error are observed relative to uniform fine mesh calculations.« less

A coupled ALE-AMR method for shock hydrodynamics

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

Waltz, J.; Bakosi, J.

We present a numerical method combining adaptive mesh refinement (AMR) with arbitrary Lagrangian-Eulerian (ALE) mesh motion for the simulation of shock hydrodynamics on unstructured grids. The primary goal of the coupled method is to use AMR to reduce numerical error in ALE simulations at reduced computational expense relative to uniform fine mesh calculations, in the same manner that AMR has been used in Eulerian simulations. We also identify deficiencies with ALE methods that AMR is able to mitigate, and discuss the unique coupling challenges. The coupled method is demonstrated using three-dimensional unstructured meshes of up to O(10 7) tetrahedral cells.more » Convergence of ALE-AMR solutions towards both uniform fine mesh ALE results and analytic solutions is demonstrated. Speed-ups of 5-10× for a given level of error are observed relative to uniform fine mesh calculations.« less

Numerical simulation of the solitary wave interacting with an elastic structure using MPS-FEM coupled method

NASA Astrophysics Data System (ADS)

Rao, Chengping; Zhang, Youlin; Wan, Decheng

2017-12-01

Fluid-Structure Interaction (FSI) caused by fluid impacting onto a flexible structure commonly occurs in naval architecture and ocean engineering. Research on the problem of wave-structure interaction is important to ensure the safety of offshore structures. This paper presents the Moving Particle Semi-implicit and Finite Element Coupled Method (MPS-FEM) to simulate FSI problems. The Moving Particle Semi-implicit (MPS) method is used to calculate the fluid domain, while the Finite Element Method (FEM) is used to address the structure domain. The scheme for the coupling of MPS and FEM is introduced first. Then, numerical validation and convergent study are performed to verify the accuracy of the solver for solitary wave generation and FSI problems. The interaction between the solitary wave and an elastic structure is investigated by using the MPS-FEM coupled method.

A Mixed Methods Portrait of Urban Instrumental Music Teaching

ERIC Educational Resources Information Center

Fitzpatrick, Kate R.

2011-01-01

The purpose of this mixed methods study was to learn about the ways that instrumental music teachers in Chicago navigated the urban landscape. The design of the study most closely resembles Creswell and Plano Clark's (2007) two-part Triangulation Convergence Mixed Methods Design, with the addition of an initial exploratory focus group component.…

Low-energy electron-impact ionization of helium

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

Schow, E.; Hazlett, K.; Childers, J. G.

2005-12-15

Normalized doubly differential cross sections for the electron-impact ionization of helium at low energies are presented. The data are taken at the incident electron energies of 26.3, 28.3, 30.3, 32.5, 34.3, 36.5, and 40.7 eV and for scattering angles of 10 deg. -130 deg. The measurements involve the use of the moveable target method developed at California State University Fullerton to accurately determine the continuum background in the energy-loss spectra. Normalization of experimental data is made on a relative scale to well-established experimental differential cross sections for excitation of the n=2 manifold of helium and then on an absolute scalemore » to the well-established total ionization cross sections of Shah et al. [J. Phys. B 21, 2751 (1988)]. Comparisons are made with available experimental data and the results of the convergent close-coupling theory.« less

Dual-quaternion based fault-tolerant control for spacecraft formation flying with finite-time convergence.

PubMed

Dong, Hongyang; Hu, Qinglei; Ma, Guangfu

2016-03-01

Study results of developing control system for spacecraft formation proximity operations between a target and a chaser are presented. In particular, a coupled model using dual quaternion is employed to describe the proximity problem of spacecraft formation, and a nonlinear adaptive fault-tolerant feedback control law is developed to enable the chaser spacecraft to track the position and attitude of the target even though its actuator occurs fault. Multiple-task capability of the proposed control system is further demonstrated in the presence of disturbances and parametric uncertainties as well. In addition, the practical finite-time stability feature of the closed-loop system is guaranteed theoretically under the designed control law. Numerical simulation of the proposed method is presented to demonstrate the advantages with respect to interference suppression, fast tracking, fault tolerant and practical finite-time stability. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Parallel implementation of geometrical shock dynamics for two dimensional converging shock waves

NASA Astrophysics Data System (ADS)

Qiu, Shi; Liu, Kuang; Eliasson, Veronica

2016-10-01

Geometrical shock dynamics (GSD) theory is an appealing method to predict the shock motion in the sense that it is more computationally efficient than solving the traditional Euler equations, especially for converging shock waves. However, to solve and optimize large scale configurations, the main bottleneck is the computational cost. Among the existing numerical GSD schemes, there is only one that has been implemented on parallel computers, with the purpose to analyze detonation waves. To extend the computational advantage of the GSD theory to more general applications such as converging shock waves, a numerical implementation using a spatial decomposition method has been coupled with a front tracking approach on parallel computers. In addition, an efficient tridiagonal system solver for massively parallel computers has been applied to resolve the most expensive function in this implementation, resulting in an efficiency of 0.93 while using 32 HPCC cores. Moreover, symmetric boundary conditions have been developed to further reduce the computational cost, achieving a speedup of 19.26 for a 12-sided polygonal converging shock.

Communication: Finite size correction in periodic coupled cluster theory calculations of solids.

PubMed

Liao, Ke; Grüneis, Andreas

2016-10-14

We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only.

Locking, mass flux and topographic response at convergent plate boundaries - the Chilean case

NASA Astrophysics Data System (ADS)

Oncken, Onno

2016-04-01

On the long term, convergent plate boundaries have been shown to be controlled by either accretion/underplating or by subduction erosion. Vertical surface motion is coupled to convergence rate - typically with an uplift rate of the coastal area ranging from 0 to +50% of convergence rate in accretive systems, and -20 to +30% in erosive systems. Vertical kinematics, however, are not necessarily linked to horizontal strain mode, i.e. upper plate shortening or extension, in a simple way. This range of kinematic behaviors - as well as their acceleration where forearcs collide with oceanic ridges/plateau - is well expressed along the Chilean plate margin. Towards the short end of the time scale, deformation appears to exhibit a close correlation with the frictional properties and geodetic locking at the plate interface. Corroborating analogue experiments of strain accumulation during multiple earthquake cycles, forearc deformation and uplift focus above the downdip and updip end of seismic coupling and slip and are each related to a particular stage of the seismic cycle, but with opposite trends for both domains. Similarly, barriers separating locked domains along strike appear to accumulate most upper plate faulting interseismically. Hence, locking patters are reflected in topography. From the long-term memory contained in the forearc topography the relief of the Chilean forearc seems to reflect long term stability of the observed heterogeneity of locking at the plate interface. This has fundamental implications for spatial and temporal distribution of seismic hazard. Finally, the nature of locking at the plate interface controlling the above kinematic behavior appears to be strongly controlled by the degree of fluid overpressuring at the plate interface suggesting that the hydraulic system at the interface takes a key role for the forearc response.

Numerical analysis of spectral properties of coupled oscillator Schroedinger operators. I - Single and double well anharmonic oscillators

NASA Technical Reports Server (NTRS)

Isaacson, D.; Isaacson, E. L.; Paes-Leme, P. J.; Marchesin, D.

1981-01-01

Several methods for computing many eigenvalues and eigenfunctions of a single anharmonic oscillator Schroedinger operator whose potential may have one or two minima are described. One of the methods requires the solution of an ill-conditioned generalized eigenvalue problem. This method has the virtue of using a bounded amount of work to achieve a given accuracy in both the single and double well regions. Rigorous bounds are given, and it is proved that the approximations converge faster than any inverse power of the size of the matrices needed to compute them. The results of computations for the g:phi(4):1 theory are presented. These results indicate that the methods actually converge exponentially fast.

Perturbation solutions of combustion instability problems

NASA Technical Reports Server (NTRS)

Googerdy, A.; Peddieson, J., Jr.; Ventrice, M.

1979-01-01

A method involving approximate modal analysis using the Galerkin method followed by an approximate solution of the resulting modal-amplitude equations by the two-variable perturbation method (method of multiple scales) is applied to two problems of pressure-sensitive nonlinear combustion instability in liquid-fuel rocket motors. One problem exhibits self-coupled instability while the other exhibits mode-coupled instability. In both cases it is possible to carry out the entire linear stability analysis and significant portions of the nonlinear stability analysis in closed form. In the problem of self-coupled instability the nonlinear stability boundary and approximate forms of the limit-cycle amplitudes and growth and decay rates are determined in closed form while the exact limit-cycle amplitudes and growth and decay rates are found numerically. In the problem of mode-coupled instability the limit-cycle amplitudes are found in closed form while the growth and decay rates are found numerically. The behavior of the solutions found by the perturbation method are in agreement with solutions obtained using complex numerical methods.

Convergence of electric, gas markets prompts cross-industry mergers

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

Warkentin, D.

1997-03-01

The upsurge in the number of mergers between electric utilities and natural gas companies over the last couple of years has largely resulted from two occurrences: the convergence of the two industries and the related concern many electric and gas companies have about becoming complete energy providers in order to vie for survival in an increasingly competitive atmosphere. According to a Prudential Securities Equity Research wrap-up report, {open_quotes}Electricity and Natural Gas: Two Deregulated Markets on a Merger Path,{close_quotes} a single market for energy has emerged, where Btus and killowatt hours are being blended together. The convergence of the electricity andmore » gas markets, the study said, is the reason for cross-industry mergers. Barry Abramson and M. Carol Coale, Prudential Securities senior energy and utilities analysts and authors of the report, said, {open_quotes}We believe that in the future, few large players will be content without a presence in both the electricity and gas markets. Hence, natural gas providers should continue to buy electric utilities, and vice versa, as deregulation advances.« less

Simultaneous multigrid techniques for nonlinear eigenvalue problems: Solutions of the nonlinear Schrödinger-Poisson eigenvalue problem in two and three dimensions

NASA Astrophysics Data System (ADS)

Costiner, Sorin; Ta'asan, Shlomo

1995-07-01

Algorithms for nonlinear eigenvalue problems (EP's) often require solving self-consistently a large number of EP's. Convergence difficulties may occur if the solution is not sought in an appropriate region, if global constraints have to be satisfied, or if close or equal eigenvalues are present. Multigrid (MG) algorithms for nonlinear problems and for EP's obtained from discretizations of partial differential EP have often been shown to be more efficient than single level algorithms. This paper presents MG techniques and a MG algorithm for nonlinear Schrödinger Poisson EP's. The algorithm overcomes the above mentioned difficulties combining the following techniques: a MG simultaneous treatment of the eigenvectors and nonlinearity, and with the global constrains; MG stable subspace continuation techniques for the treatment of nonlinearity; and a MG projection coupled with backrotations for separation of solutions. These techniques keep the solutions in an appropriate region, where the algorithm converges fast, and reduce the large number of self-consistent iterations to only a few or one MG simultaneous iteration. The MG projection makes it possible to efficiently overcome difficulties related to clusters of close and equal eigenvalues. Computational examples for the nonlinear Schrödinger-Poisson EP in two and three dimensions, presenting special computational difficulties that are due to the nonlinearity and to the equal and closely clustered eigenvalues are demonstrated. For these cases, the algorithm requires O(qN) operations for the calculation of q eigenvectors of size N and for the corresponding eigenvalues. One MG simultaneous cycle per fine level was performed. The total computational cost is equivalent to only a few Gauss-Seidel relaxations per eigenvector. An asymptotic convergence rate of 0.15 per MG cycle is attained.

Ab initio excited states from the in-medium similarity renormalization group

NASA Astrophysics Data System (ADS)

Parzuchowski, N. M.; Morris, T. D.; Bogner, S. K.

2017-04-01

We present two new methods for performing ab initio calculations of excited states for closed-shell systems within the in-medium similarity renormalization group (IMSRG) framework. Both are based on combining the IMSRG with simple many-body methods commonly used to target excited states, such as the Tamm-Dancoff approximation (TDA) and equations-of-motion (EOM) techniques. In the first approach, a two-step sequential IMSRG transformation is used to drive the Hamiltonian to a form where a simple TDA calculation (i.e., diagonalization in the space of 1 p 1 h excitations) becomes exact for a subset of eigenvalues. In the second approach, EOM techniques are applied to the IMSRG ground-state-decoupled Hamiltonian to access excited states. We perform proof-of-principle calculations for parabolic quantum dots in two dimensions and the closed-shell nuclei 16O and 22O. We find that the TDA-IMSRG approach gives better accuracy than the EOM-IMSRG when calculations converge, but it is otherwise lacking the versatility and numerical stability of the latter. Our calculated spectra are in reasonable agreement with analogous EOM-coupled-cluster calculations. This work paves the way for more interesting applications of the EOM-IMSRG approach to calculations of consistently evolved observables such as electromagnetic strength functions and nuclear matrix elements, and extensions to nuclei within one or two nucleons of a closed shell by generalizing the EOM ladder operator to include particle-number nonconserving terms.

Neural network error correction for solving coupled ordinary differential equations

NASA Technical Reports Server (NTRS)

Shelton, R. O.; Darsey, J. A.; Sumpter, B. G.; Noid, D. W.

1992-01-01

A neural network is presented to learn errors generated by a numerical algorithm for solving coupled nonlinear differential equations. The method is based on using a neural network to correctly learn the error generated by, for example, Runge-Kutta on a model molecular dynamics (MD) problem. The neural network programs used in this study were developed by NASA. Comparisons are made for training the neural network using backpropagation and a new method which was found to converge with fewer iterations. The neural net programs, the MD model and the calculations are discussed.

Absolute cross sections for the ionization-excitation of helium by electron impact

NASA Astrophysics Data System (ADS)

Bellm, S.; Lower, J.; Weigold, E.; Bray, I.; Fursa, D. V.; Bartschat, K.; Harris, A. L.; Madison, D. H.

2008-09-01

In a recent publication we presented detailed experimental and theoretical results for the electron-impact-induced ionization of ground-state helium atoms. The purpose of that work was to refine theoretical approaches and provide further insight into the Coulomb four-body problem. Cross section ratios were presented for transitions leading to excited states, relative to those leading to the ground state, of the helium ion. We now build on that study by presenting individual relative triple-differential ionization cross sections (TDCSs) for an additional body of experimental data measured at lower values of scattered-electron energies. This has been facilitated through the development of new electron-gun optics which enables us to accurately characterize the spectrometer transmission at low energies. The experimental results are compared to calculations resulting from a number of different approaches. For ionization leading to He+(1s2)1S , cross sections are calculated by the highly accurate convergent close-coupling (CCC) method. The CCC data are used to place the relative experimental data on to an absolute scale. TDCSs describing transitions to the excited states are calculated through three different approaches, namely, through a hybrid distorted- wave+R -matrix (close-coupling) model, through the recently developed four-body distorted-wave model, and by a first Born approximation calculation. Comparison of the first- and second-order theories with experiment allows for the accuracy of the different theoretical approaches to be assessed and gives insight into which physical aspects of the problem are most important to accurately model.

Holographic constraints on Bjorken hydrodynamics at finite coupling

NASA Astrophysics Data System (ADS)

DiNunno, Brandon S.; Grozdanov, Sašo; Pedraza, Juan F.; Young, Steve

2017-10-01

In large- N c conformal field theories with classical holographic duals, inverse coupling constant corrections are obtained by considering higher-derivative terms in the corresponding gravity theory. In this work, we use type IIB supergravity and bottom-up Gauss-Bonnet gravity to study the dynamics of boost-invariant Bjorken hydrodynamics at finite coupling. We analyze the time-dependent decay properties of non-local observables (scalar two-point functions and Wilson loops) probing the different models of Bjorken flow and show that they can be expressed generically in terms of a few field theory parameters. In addition, our computations provide an analytically quantifiable probe of the coupling-dependent validity of hydrodynamics at early times in a simple model of heavy-ion collisions, which is an observable closely analogous to the hydrodynamization time of a quark-gluon plasma. We find that to third order in the hydrodynamic expansion, the convergence of hydrodynamics is improved and that generically, as expected from field theory considerations and recent holographic results, the applicability of hydrodynamics is delayed as the field theory coupling decreases.

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

A fast and robust computational method for the ionization cross sections of the driven Schrödinger equation using an O (N) multigrid-based scheme

NASA Astrophysics Data System (ADS)

Cools, S.; Vanroose, W.

2016-03-01

This paper improves the convergence and robustness of a multigrid-based solver for the cross sections of the driven Schrödinger equation. Adding a Coupled Channel Correction Step (CCCS) after each multigrid (MG) V-cycle efficiently removes the errors that remain after the V-cycle sweep. The combined iterative solution scheme (MG-CCCS) is shown to feature significantly improved convergence rates over the classical MG method at energies where bound states dominate the solution, resulting in a fast and scalable solution method for the complex-valued Schrödinger break-up problem for any energy regime. The proposed solver displays optimal scaling; a solution is found in a time that is linear in the number of unknowns. The method is validated on a 2D Temkin-Poet model problem, and convergence results both as a solver and preconditioner are provided to support the O (N) scalability of the method. This paper extends the applicability of the complex contour approach for far field map computation (Cools et al. (2014) [10]).

Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

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

Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

Here, we present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to themore » proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. Lastly, while these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.« less

Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

DOE PAGES

Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

2016-10-12

Here, we present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to themore » proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. Lastly, while these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.« less

Assessments of astronaut effectiveness

NASA Technical Reports Server (NTRS)

Rose, Robert M.; Helmreich, Robert L.; Fogg, Louis; Mcfadden, Terry J.

1993-01-01

This study examined the reliability and convergent validity of three methods of peer and supervisory ratings of the effectiveness of individual NASA astronauts and their relationships with flight assignments. These two techniques were found to be reliable and relatively convergent. Seniority and a peer-rated Performance and Competence factor proved to be most closely associated with flight assignments, while supervisor ratings and a peer-rated Group Living and Personality factor were found to be unrelated. Results have implications for the selection and training of astronauts.

Adaptive fixed-time trajectory tracking control of a stratospheric airship.

PubMed

Zheng, Zewei; Feroskhan, Mir; Sun, Liang

2018-05-01

This paper addresses the fixed-time trajectory tracking control problem of a stratospheric airship. By extending the method of adding a power integrator to a novel adaptive fixed-time control method, the convergence of a stratospheric airship to its reference trajectory is guaranteed to be achieved within a fixed time. The control algorithm is firstly formulated without the consideration of external disturbances to establish the stability of the closed-loop system in fixed-time and demonstrate that the convergence time of the airship is essentially independent of its initial conditions. Subsequently, a smooth adaptive law is incorporated into the proposed fixed-time control framework to provide the system with robustness to external disturbances. Theoretical analyses demonstrate that under the adaptive fixed-time controller, the tracking errors will converge towards a residual set in fixed-time. The results of a comparative simulation study with other recent methods illustrate the remarkable performance and superiority of the proposed control method. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Efficient solutions to the Euler equations for supersonic flow with embedded subsonic regions

NASA Technical Reports Server (NTRS)

Walters, Robert W.; Dwoyer, Douglas L.

1987-01-01

A line Gauss-Seidel (LGS) relaxation algorithm in conjunction with a one-parameter family of upwind discretizations of the Euler equations in two dimensions is described. Convergence of the basic algorithm to the steady state is quadratic for fully supersonic flows and is linear for other flows. This is in contrast to the block alternating direction implicit methods (either central or upwind differenced) and the upwind biased relaxation schemes, all of which converge linearly, independent of the flow regime. Moreover, the algorithm presented herein is easily coupled with methods to detect regions of subsonic flow embedded in supersonic flow. This allows marching by lines in the supersonic regions, converging each line quadratically, and iterating in the subsonic regions, and yields a very efficient iteration strategy. Numerical results are presented for two-dimensional supersonic and transonic flows containing oblique and normal shock waves which confirm the efficiency of the iteration strategy.

Development and evaluation of a local grid refinement method for block-centered finite-difference groundwater models using shared nodes

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2002-01-01

A new method of local grid refinement for two-dimensional block-centered finite-difference meshes is presented in the context of steady-state groundwater-flow modeling. The method uses an iteration-based feedback with shared nodes to couple two separate grids. The new method is evaluated by comparison with results using a uniform fine mesh, a variably spaced mesh, and a traditional method of local grid refinement without a feedback. Results indicate: (1) The new method exhibits quadratic convergence for homogeneous systems and convergence equivalent to uniform-grid refinement for heterogeneous systems. (2) Coupling the coarse grid with the refined grid in a numerically rigorous way allowed for improvement in the coarse-grid results. (3) For heterogeneous systems, commonly used linear interpolation of heads from the large model onto the boundary of the refined model produced heads that are inconsistent with the physics of the flow field. (4) The traditional method works well in situations where the better resolution of the locally refined grid has little influence on the overall flow-system dynamics, but if this is not true, lack of a feedback mechanism produced errors in head up to 3.6% and errors in cell-to-cell flows up to 25%. ?? 2002 Elsevier Science Ltd. All rights reserved.

On linearization and preconditioning for radiation diffusion coupled to material thermal conduction equations

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

Feng, Tao, E-mail: fengtao2@mail.ustc.edu.cn; Graduate School of China Academy Engineering Physics, Beijing 100083; An, Hengbin, E-mail: an_hengbin@iapcm.ac.cn

2013-03-01

Jacobian-free Newton–Krylov (JFNK) method is an effective algorithm for solving large scale nonlinear equations. One of the most important advantages of JFNK method is that there is no necessity to form and store the Jacobian matrix of the nonlinear system when JFNK method is employed. However, an approximation of the Jacobian is needed for the purpose of preconditioning. In this paper, JFNK method is employed to solve a class of non-equilibrium radiation diffusion coupled to material thermal conduction equations, and two preconditioners are designed by linearizing the equations in two methods. Numerical results show that the two preconditioning methods canmore » improve the convergence behavior and efficiency of JFNK method.« less

Modeling of Rolling Element Bearing Mechanics: Computer Program Updates

NASA Technical Reports Server (NTRS)

Ryan, S. G.

1997-01-01

The Rolling Element Bearing Analysis System (REBANS) extends the capability available with traditional quasi-static bearing analysis programs by including the effects of bearing race and support flexibility. This tool was developed under contract for NASA-MSFC. The initial version delivered at the close of the contract contained several errors and exhibited numerous convergence difficulties. The program has been modified in-house at MSFC to correct the errors and greatly improve the convergence. The modifications consist of significant changes in the problem formulation and nonlinear convergence procedures. The original approach utilized sequential convergence for nested loops to achieve final convergence. This approach proved to be seriously deficient in robustness. Convergence was more the exception than the rule. The approach was changed to iterate all variables simultaneously. This approach has the advantage of using knowledge of the effect of each variable on each other variable (via the system Jacobian) when determining the incremental changes. This method has proved to be quite robust in its convergence. This technical memorandum documents the changes required for the original Theoretical Manual and User's Manual due to the new approach.

Convergence to equilibrium of renormalised solutions to nonlinear chemical reaction–diffusion systems

NASA Astrophysics Data System (ADS)

Fellner, Klemens; Tang, Bao Quoc

2018-06-01

The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex balanced condition. By applying the so-called entropy method, we show that if the system does not have boundary equilibria, i.e. equilibrium states lying on the boundary of R_+^N, then any renormalised solution converges exponentially to the complex balanced equilibrium with a rate, which can be computed explicitly up to a finite-dimensional inequality. This inequality is proven via a contradiction argument and thus not explicitly. An explicit method of proof, however, is provided for a specific application modelling a reversible enzyme reaction by exploiting the specific structure of the conservation laws. Our approach is also useful to study the trend to equilibrium for systems possessing boundary equilibria. More precisely, to show the convergence to equilibrium for systems with boundary equilibria, we establish a sufficient condition in terms of a modified finite-dimensional inequality along trajectories of the system. By assuming this condition, which roughly means that the system produces too much entropy to stay close to a boundary equilibrium for infinite time, the entropy method shows exponential convergence to equilibrium for renormalised solutions to complex balanced systems with boundary equilibria.

Constructing analytic solutions on the Tricomi equation

NASA Astrophysics Data System (ADS)

Ghiasi, Emran Khoshrouye; Saleh, Reza

2018-04-01

In this paper, homotopy analysis method (HAM) and variational iteration method (VIM) are utilized to derive the approximate solutions of the Tricomi equation. Afterwards, the HAM is optimized to accelerate the convergence of the series solution by minimizing its square residual error at any order of the approximation. It is found that effect of the optimal values of auxiliary parameter on the convergence of the series solution is not negligible. Furthermore, the present results are found to agree well with those obtained through a closed-form equation available in the literature. To conclude, it is seen that the two are effective to achieve the solution of the partial differential equations.

Accuracy and convergence of coupled finite-volume/Monte Carlo codes for plasma edge simulations of nuclear fusion reactors

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

Ghoos, K., E-mail: kristel.ghoos@kuleuven.be; Dekeyser, W.; Samaey, G.

2016-10-01

The plasma and neutral transport in the plasma edge of a nuclear fusion reactor is usually simulated using coupled finite volume (FV)/Monte Carlo (MC) codes. However, under conditions of future reactors like ITER and DEMO, convergence issues become apparent. This paper examines the convergence behaviour and the numerical error contributions with a simplified FV/MC model for three coupling techniques: Correlated Sampling, Random Noise and Robbins Monro. Also, practical procedures to estimate the errors in complex codes are proposed. Moreover, first results with more complex models show that an order of magnitude speedup can be achieved without any loss in accuracymore » by making use of averaging in the Random Noise coupling technique.« less

Observer-based distributed adaptive fault-tolerant containment control of multi-agent systems with general linear dynamics.

PubMed

Ye, Dan; Chen, Mengmeng; Li, Kui

2017-11-01

In this paper, we consider the distributed containment control problem of multi-agent systems with actuator bias faults based on observer method. The objective is to drive the followers into the convex hull spanned by the dynamic leaders, where the input is unknown but bounded. By constructing an observer to estimate the states and bias faults, an effective distributed adaptive fault-tolerant controller is developed. Different from the traditional method, an auxiliary controller gain is designed to deal with the unknown inputs and bias faults together. Moreover, the coupling gain can be adjusted online through the adaptive mechanism without using the global information. Furthermore, the proposed control protocol can guarantee that all the signals of the closed-loop systems are bounded and all the followers converge to the convex hull with bounded residual errors formed by the dynamic leaders. Finally, a decoupled linearized longitudinal motion model of the F-18 aircraft is used to demonstrate the effectiveness. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Photoionization of Li2

NASA Astrophysics Data System (ADS)

Li, Y.; Pindzola, M. S.; Ballance, C. P.; Colgan, J.

2014-05-01

Single and double photoionization cross sections for Li2 are calculated using a time-dependent close-coupling method. The correlation between the outer two electrons of Li2 is obtained by relaxation of the close-coupled equations in imaginary time. Propagation of the close-coupled equations in real time yields single and double photoionization cross sections for Li2. The two active electron cross sections are compared with one active electron distorted-wave and close-coupling results for both Li and Li2. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

A Closely Coupled Experimental and Numerical Approach for Hypersonic and High Enthalpy Flow Investigations Utilising the HEG Shock Tunnel and the DLR TAU Code

DTIC Science & Technology

2010-04-01

factorization scheme (Lower-Upper Symmetric Gauss- Seidel ) can be used for time integration. Additional convergence acceleration is achieved by the...of the full Stefan -Maxwell equations. The diffusive mass flux of species S is computed according to: for 1 for jS S S Sm j jm S j eS jd S S S j j j...approximate factorization scheme (Lower-Upper Symmetric Gauss- Seidel ). For steady state problems, equation (69) reduces to R=0 because ddU t

Iterative combining rules for the van der Waals potentials of mixed rare gas systems

NASA Astrophysics Data System (ADS)

Wei, L. M.; Li, P.; Tang, K. T.

2017-05-01

An iterative procedure is introduced to make the results of some simple combining rules compatible with the Tang-Toennies potential model. The method is used to calculate the well locations Re and the well depths De of the van der Waals potentials of the mixed rare gas systems from the corresponding values of the homo-nuclear dimers. When the ;sizes; of the two interacting atoms are very different, several rounds of iteration are required for the results to converge. The converged results can be substantially different from the starting values obtained from the combining rules. However, if the sizes of the interacting atoms are close, only one or even no iteration is necessary for the results to converge. In either case, the converged results are the accurate descriptions of the interaction potentials of the hetero-nuclear dimers.

A compact finite element method for elastic bodies

NASA Technical Reports Server (NTRS)

Rose, M. E.

1984-01-01

A nonconforming finite method is described for treating linear equilibrium problems, and a convergence proof showing second order accuracy is given. The close relationship to a related compact finite difference scheme due to Phillips and Rose is examined. A condensation technique is shown to preserve the compactness property and suggests an approach to a certain type of homogenization.

Function projective synchronization in chaotic and hyperchaotic systems through open-plus-closed-loop coupling.

PubMed

Sudheer, K Sebastian; Sabir, M

2010-03-01

Recently introduced function projective synchronization in which chaotic systems synchronize up to a scaling function has important applications in secure communications. We design coupling function for unidirectional coupling in identical and mismatched oscillators to realize function projective synchronization through open-plus-closed-loop coupling method. Numerical simulations on Lorenz system, Rossler system, hyperchaotic Lorenz, and hyperchaotic Chen system are presented to verify the effectiveness of the proposed scheme.

Exponential parameter and tracking error convergence guarantees for adaptive controllers without persistency of excitation

NASA Astrophysics Data System (ADS)

Chowdhary, Girish; Mühlegg, Maximilian; Johnson, Eric

2014-08-01

In model reference adaptive control (MRAC) the modelling uncertainty is often assumed to be parameterised with time-invariant unknown ideal parameters. The convergence of parameters of the adaptive element to these ideal parameters is beneficial, as it guarantees exponential stability, and makes an online learned model of the system available. Most MRAC methods, however, require persistent excitation of the states to guarantee that the adaptive parameters converge to the ideal values. Enforcing PE may be resource intensive and often infeasible in practice. This paper presents theoretical analysis and illustrative examples of an adaptive control method that leverages the increasing ability to record and process data online by using specifically selected and online recorded data concurrently with instantaneous data for adaptation. It is shown that when the system uncertainty can be modelled as a combination of known nonlinear bases, simultaneous exponential tracking and parameter error convergence can be guaranteed if the system states are exciting over finite intervals such that rich data can be recorded online; PE is not required. Furthermore, the rate of convergence is directly proportional to the minimum singular value of the matrix containing online recorded data. Consequently, an online algorithm to record and forget data is presented and its effects on the resulting switched closed-loop dynamics are analysed. It is also shown that when radial basis function neural networks (NNs) are used as adaptive elements, the method guarantees exponential convergence of the NN parameters to a compact neighbourhood of their ideal values without requiring PE. Flight test results on a fixed-wing unmanned aerial vehicle demonstrate the effectiveness of the method.

Rotational excitation of symmetric top molecules by collisions with atoms: Close coupling, coupled states, and effective potential calculations for NH3-He

NASA Technical Reports Server (NTRS)

Green, S.

1976-01-01

The formalism for describing rotational excitation in collisions between symmetric top rigid rotors and spherical atoms is presented both within the accurate quantum close coupling framework and also the coupled states approximation of McGuire and Kouri and the effective potential approximation of Rabitz. Calculations are reported for thermal energy NH3-He collisions, treating NH3 as a rigid rotor and employing a uniform electron gas (Gordon-Kim) approximation for the intermolecular potential. Coupled states are found to be in nearly quantitative agreement with close coupling results while the effective potential method is found to be at least qualitatively correct. Modifications necessary to treat the inversion motion in NH3 are discussed.

Towards apparent convergence in asymptotically safe quantum gravity

NASA Astrophysics Data System (ADS)

Denz, T.; Pawlowski, J. M.; Reichert, M.

2018-04-01

The asymptotic safety scenario in gravity is accessed within the systematic vertex expansion scheme for functional renormalisation group flows put forward in Christiansen et al. (Phys Lett B 728:114, 2014), Christiansen et al. (Phy Rev D 93:044036, 2016), and implemented in Christiansen et al. (Phys Rev D 92:121501, 2015) for propagators and three-point functions. In the present work this expansion scheme is extended to the dynamical graviton four-point function. For the first time, this provides us with a closed flow equation for the graviton propagator: all vertices and propagators involved are computed from their own flows. In terms of a covariant operator expansion the current approximation gives access to Λ , R, R^2 as well as R_{μ ν }^2 and higher derivative operators. We find a UV fixed point with three attractive and two repulsive directions, thus confirming previous studies on the relevance of the first three operators. In the infrared we find trajectories that correspond to classical general relativity and further show non-classical behaviour in some fluctuation couplings. We also find signatures for the apparent convergence of the systematic vertex expansion. This opens a promising path towards establishing asymptotically safe gravity in terms of apparent convergence.

ConvAn: a convergence analyzing tool for optimization of biochemical networks.

PubMed

Kostromins, Andrejs; Mozga, Ivars; Stalidzans, Egils

2012-01-01

Dynamic models of biochemical networks usually are described as a system of nonlinear differential equations. In case of optimization of models for purpose of parameter estimation or design of new properties mainly numerical methods are used. That causes problems of optimization predictability as most of numerical optimization methods have stochastic properties and the convergence of the objective function to the global optimum is hardly predictable. Determination of suitable optimization method and necessary duration of optimization becomes critical in case of evaluation of high number of combinations of adjustable parameters or in case of large dynamic models. This task is complex due to variety of optimization methods, software tools and nonlinearity features of models in different parameter spaces. A software tool ConvAn is developed to analyze statistical properties of convergence dynamics for optimization runs with particular optimization method, model, software tool, set of optimization method parameters and number of adjustable parameters of the model. The convergence curves can be normalized automatically to enable comparison of different methods and models in the same scale. By the help of the biochemistry adapted graphical user interface of ConvAn it is possible to compare different optimization methods in terms of ability to find the global optima or values close to that as well as the necessary computational time to reach them. It is possible to estimate the optimization performance for different number of adjustable parameters. The functionality of ConvAn enables statistical assessment of necessary optimization time depending on the necessary optimization accuracy. Optimization methods, which are not suitable for a particular optimization task, can be rejected if they have poor repeatability or convergence properties. The software ConvAn is freely available on www.biosystems.lv/convan. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

An Efficient Method Coupling Kernel Principal Component Analysis with Adjoint-Based Optimal Control and Its Goal-Oriented Extensions

NASA Astrophysics Data System (ADS)

Thimmisetty, C.; Talbot, C.; Tong, C. H.; Chen, X.

2016-12-01

The representativeness of available data poses a significant fundamental challenge to the quantification of uncertainty in geophysical systems. Furthermore, the successful application of machine learning methods to geophysical problems involving data assimilation is inherently constrained by the extent to which obtainable data represent the problem considered. We show how the adjoint method, coupled with optimization based on methods of machine learning, can facilitate the minimization of an objective function defined on a space of significantly reduced dimension. By considering uncertain parameters as constituting a stochastic process, the Karhunen-Loeve expansion and its nonlinear extensions furnish an optimal basis with respect to which optimization using L-BFGS can be carried out. In particular, we demonstrate that kernel PCA can be coupled with adjoint-based optimal control methods to successfully determine the distribution of material parameter values for problems in the context of channelized deformable media governed by the equations of linear elasticity. Since certain subsets of the original data are characterized by different features, the convergence rate of the method in part depends on, and may be limited by, the observations used to furnish the kernel principal component basis. By determining appropriate weights for realizations of the stochastic random field, then, one may accelerate the convergence of the method. To this end, we present a formulation of Weighted PCA combined with a gradient-based means using automatic differentiation to iteratively re-weight observations concurrent with the determination of an optimal reduced set control variables in the feature space. We demonstrate how improvements in the accuracy and computational efficiency of the weighted linear method can be achieved over existing unweighted kernel methods, and discuss nonlinear extensions of the algorithm.

A numerical method for simulations of rigid fiber suspensions

NASA Astrophysics Data System (ADS)

Tornberg, Anna-Karin; Gustavsson, Katarina

2006-06-01

In this paper, we present a numerical method designed to simulate the challenging problem of the dynamics of slender fibers immersed in an incompressible fluid. Specifically, we consider microscopic, rigid fibers, that sediment due to gravity. Such fibers make up the micro-structure of many suspensions for which the macroscopic dynamics are not well understood. Our numerical algorithm is based on a non-local slender body approximation that yields a system of coupled integral equations, relating the forces exerted on the fibers to their velocities, which takes into account the hydrodynamic interactions of the fluid and the fibers. The system is closed by imposing the constraints of rigid body motions. The fact that the fibers are straight have been further exploited in the design of the numerical method, expanding the force on Legendre polynomials to take advantage of the specific mathematical structure of a finite-part integral operator, as well as introducing analytical quadrature in a manner possible only for straight fibers. We have carefully treated issues of accuracy, and present convergence results for all numerical parameters before we finally discuss the results from simulations including a larger number of fibers.

Exact solutions for laminated composite cylindrical shells in cylindrical bending

NASA Technical Reports Server (NTRS)

Yuan, F. G.

1992-01-01

Analytic elasticity solutions for laminated composite cylindrical shells under cylindrical bending are presented. The material of the shell is assumed to be general cylindrically anisotropic. Based on the theory of cylindrical anisotropic elasticity, coupled governing partial differential equations are developed. The general expressions for the stresses and displacements in the laminated composite cylinders are discussed. The closed form solutions based on Classical Shell Theory (CST) and Donnell's (1933) theory are also derived for comparison purposes. Three examples illustrate the effect of radius-to-thickness ratio, coupling and stacking sequence. The results show that, in general, CST yields poor stress and displacement distributions for thick-section composite shells, but converges to the exact elasticity solution as the radius-to-thickness ratio increases. It is also shown that Donnell's theory significantly underestimates the stress and displacement response.

A monolithic 3D-0D coupled closed-loop model of the heart and the vascular system: Experiment-based parameter estimation for patient-specific cardiac mechanics.

PubMed

Hirschvogel, Marc; Bassilious, Marina; Jagschies, Lasse; Wildhirt, Stephen M; Gee, Michael W

2016-10-15

A model for patient-specific cardiac mechanics simulation is introduced, incorporating a 3-dimensional finite element model of the ventricular part of the heart, which is coupled to a reduced-order 0-dimensional closed-loop vascular system, heart valve, and atrial chamber model. The ventricles are modeled by a nonlinear orthotropic passive material law. The electrical activation is mimicked by a prescribed parameterized active stress acting along a generic muscle fiber orientation. Our activation function is constructed such that the start of ventricular contraction and relaxation as well as the active stress curve's slope are parameterized. The imaging-based patient-specific ventricular model is prestressed to low end-diastolic pressure to account for the imaged, stressed configuration. Visco-elastic Robin boundary conditions are applied to the heart base and the epicardium to account for the embedding surrounding. We treat the 3D solid-0D fluid interaction as a strongly coupled monolithic problem, which is consistently linearized with respect to 3D solid and 0D fluid model variables to allow for a Newton-type solution procedure. The resulting coupled linear system of equations is solved iteratively in every Newton step using 2  ×  2 physics-based block preconditioning. Furthermore, we present novel efficient strategies for calibrating active contractile and vascular resistance parameters to experimental left ventricular pressure and stroke volume data gained in porcine experiments. Two exemplary states of cardiovascular condition are considered, namely, after application of vasodilatory beta blockers (BETA) and after injection of vasoconstrictive phenylephrine (PHEN). The parameter calibration to the specific individual and cardiovascular state at hand is performed using a 2-stage nonlinear multilevel method that uses a low-fidelity heart model to compute a parameter correction for the high-fidelity model optimization problem. We discuss 2 different low-fidelity model choices with respect to their ability to augment the parameter optimization. Because the periodic state conditions on the model (active stress, vascular pressures, and fluxes) are a priori unknown and also dependent on the parameters to be calibrated (and vice versa), we perform parameter calibration and periodic state condition estimation simultaneously. After a couple of heart beats, the calibration algorithm converges to a settled, periodic state because of conservation of blood volume within the closed-loop circulatory system. The proposed model and multilevel calibration method are cost-efficient and allow for an efficient determination of a patient-specific in silico heart model that reproduces physiological observations very well. Such an individual and state accurate model is an important predictive tool in intervention planning, assist device engineering and other medical applications. Copyright © 2016 John Wiley & Sons, Ltd.

A space-time lower-upper symmetric Gauss-Seidel scheme for the time-spectral method

NASA Astrophysics Data System (ADS)

Zhan, Lei; Xiong, Juntao; Liu, Feng

2016-05-01

The time-spectral method (TSM) offers the advantage of increased order of accuracy compared to methods using finite-difference in time for periodic unsteady flow problems. Explicit Runge-Kutta pseudo-time marching and implicit schemes have been developed to solve iteratively the space-time coupled nonlinear equations resulting from TSM. Convergence of the explicit schemes is slow because of the stringent time-step limit. Many implicit methods have been developed for TSM. Their computational efficiency is, however, still limited in practice because of delayed implicit temporal coupling, multiple iterative loops, costly matrix operations, or lack of strong diagonal dominance of the implicit operator matrix. To overcome these shortcomings, an efficient space-time lower-upper symmetric Gauss-Seidel (ST-LU-SGS) implicit scheme with multigrid acceleration is presented. In this scheme, the implicit temporal coupling term is split as one additional dimension of space in the LU-SGS sweeps. To improve numerical stability for periodic flows with high frequency, a modification to the ST-LU-SGS scheme is proposed. Numerical results show that fast convergence is achieved using large or even infinite Courant-Friedrichs-Lewy (CFL) numbers for unsteady flow problems with moderately high frequency and with the use of moderately high numbers of time intervals. The ST-LU-SGS implicit scheme is also found to work well in calculating periodic flow problems where the frequency is not known a priori and needed to be determined by using a combined Fourier analysis and gradient-based search algorithm.

Coupled dynamics in gluon mass generation and the impact of the three-gluon vertex

NASA Astrophysics Data System (ADS)

Binosi, Daniele; Papavassiliou, Joannis

2018-03-01

We present a detailed study of the subtle interplay transpiring at the level of two integral equations that are instrumental for the dynamical generation of a gluon mass in pure Yang-Mills theories. The main novelty is the joint treatment of the Schwinger-Dyson equation governing the infrared behavior of the gluon propagator and of the integral equation that controls the formation of massless bound-state excitations, whose inclusion is instrumental for obtaining massive solutions from the former equation. The self-consistency of the entire approach imposes the requirement of using a single value for the gauge coupling entering in the two key equations; its fulfilment depends crucially on the details of the three-gluon vertex, which contributes to both of them, but with different weight. In particular, the characteristic suppression of this vertex at intermediate and low energies enables the convergence of the iteration procedure to a single gauge coupling, whose value is reasonably close to that extracted from related lattice simulations.

A two-dimensional, TVD numerical scheme for inviscid, high Mach number flows in chemical equilibrium

NASA Technical Reports Server (NTRS)

Eberhardt, S.; Palmer, G.

1986-01-01

A new algorithm has been developed for hypervelocity flows in chemical equilibrium. Solutions have been achieved for Mach numbers up to 15 with no adverse effect on convergence. Two methods of coupling an equilibrium chemistry package have been tested, with the simpler method proving to be more robust. Improvements in boundary conditions are still required for a production-quality code.

Solution of cavity resonance and waveguide scattering problems using the eigenmode projection technique

NASA Astrophysics Data System (ADS)

Nasr, Mamdouh H.; Othman, Mohamed A. K.; Eshrah, Islam A.; Abuelfadl, Tamer M.

2017-04-01

New developments in the eigenmode projection technique (EPT) are introduced in solving problems of electromagnetic resonance in closed cavities as well as scattering from discontinuities in guided-wave structures. The EPT invokes the eigenmodes of a canonical predefined cavity in the solution procedure and uses the expansion of these eigenmodes to solve Maxwell's equations, in conjunction with a convenient choice of port boundary conditions. For closed cavities, a new spurious-mode separation method is developed, showing robust and efficient spurious-mode separation. This has been tested using more complex and practical examples demonstrating the powerful use of the presented approach. For waveguide scattering problems, convergence studies are being performed showing stable solutions for a relatively small number of expansion modes, and the proposed method has advantages over conventional solvers in analyzing electromagnetic problems with inhomogeneous materials. These convergence studies also lead to an efficient rule-of-thumb for the number of modes to be used in the simulation. The ability to handle closed and open structures is presented in a unified framework that highlights the generality of the EPT which could be used to analyze and design a variety of microwave components.

A speleothem record of South Pacific Convergence Zone dynamics during MIS 3 - Evidence for non-stationary coupling between the southern tropical Pacific and Greenland?

NASA Astrophysics Data System (ADS)

Sinclair, D. J.; Sherrell, R. M.; Rowe, H. D.; Wright, J. D.; Mortlock, R. A.; Hellstrom, J. C.; Cheng, H.; Min, A.; Edwards, R. L.

2014-12-01

The South Pacific Convergence Zone (SPCZ) is the largest component of the Intertropical Convergence Zone (ITCZ), and its impact on global climate rivals that of the deep convection at the heart of the Western Pacific Warm Pool. Rapid glacial climate fluctuations, such as Dansgaard-Oeschger (D-O) Events, would have triggered a reorganization of tropical systems such as the SPCZ, manifesting as significantly altered rainfall across the tropical south Pacific. However, a critical lack of high-resolution glacial records from this region means the dynamics of the SPCZ are largely unknown. We present a decade-resolution, absolute-dated speleothem rainfall record from the Island of Niue in the southern Tropical Pacific spanning 25-45 ka. Sr, Mg, δ18O and δ13C variations show that Niue experienced large, rapid fluctuations in rainfall lasting up to 1200 years. Between 40 and 45 ka, these show a remarkable concordance with the timing, duration and shape of D-O events 9-11. Rapid warming in Greenland was accompanied by a sudden increase in rainfall in Niue, implying that the SPCZ was strongly coupled with climate in the high Northern latitudes. These changes are not consistent with a wholesale northward shift in the SPCZ, which would have resulted in drying in Niue, and instead imply that the SPCZ underwent a more complex reorganization, perhaps rotating around its western edge in a manner analogous to modern-day extreme ENSO events. The speleothem record between 25-40 ka also shows large changes in rainfall, with D-O events identifiable. However, these changes are less well matched to Greenland, and include events not captured by the ice cores. It is clear that the SPCZ response to global climate change is complex: while it can closely couple with high-northern latitude climate for periods, this coupling may not be stationary with time. We speculate that this might result from changing precession, influencing which teleconnections dominate climate changes in the south tropical Pacific.

Optimal solutions for a bio mathematical model for the evolution of smoking habit

NASA Astrophysics Data System (ADS)

Sikander, Waseem; Khan, Umar; Ahmed, Naveed; Mohyud-Din, Syed Tauseef

In this study, we apply Variation of Parameter Method (VPM) coupled with an auxiliary parameter to obtain the approximate solutions for the epidemic model for the evolution of smoking habit in a constant population. Convergence of the developed algorithm, namely VPM with an auxiliary parameter is studied. Furthermore, a simple way is considered for obtaining an optimal value of auxiliary parameter via minimizing the total residual error over the domain of problem. Comparison of the obtained results with standard VPM shows that an auxiliary parameter is very feasible and reliable in controlling the convergence of approximate solutions.

An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision

NASA Astrophysics Data System (ADS)

Yang, Dongzheng; Hu, Xixi; Zhang, Dong H.; Xie, Daiqian

2018-02-01

Solving the time-independent close coupling equations of a diatom-diatom inelastic collision system by using the rigorous close-coupling approach is numerically difficult because of its expensive matrix manipulation. The coupled-states approximation decouples the centrifugal matrix by neglecting the important Coriolis couplings completely. In this work, a new approximation method based on the coupled-states approximation is presented and applied to time-independent quantum dynamic calculations. This approach only considers the most important Coriolis coupling with the nearest neighbors and ignores weaker Coriolis couplings with farther K channels. As a result, it reduces the computational costs without a significant loss of accuracy. Numerical tests for para-H2+ortho-H2 and para-H2+HD inelastic collision were carried out and the results showed that the improved method dramatically reduces the errors due to the neglect of the Coriolis couplings in the coupled-states approximation. This strategy should be useful in quantum dynamics of other systems.

Improved numerical methods for infinite spin chains with long-range interactions

NASA Astrophysics Data System (ADS)

Nebendahl, V.; Dür, W.

2013-02-01

We present several improvements of the infinite matrix product state (iMPS) algorithm for finding ground states of one-dimensional quantum systems with long-range interactions. As a main ingredient, we introduce the superposed multioptimization method, which allows an efficient optimization of exponentially many MPS of different lengths at different sites all in one step. Here, the algorithm becomes protected against position-dependent effects as caused by spontaneously broken translational invariance. So far, these have been a major obstacle to convergence for the iMPS algorithm if no prior knowledge of the system's translational symmetry was accessible. Further, we investigate some more general methods to speed up calculations and improve convergence, which might be partially interesting in a much broader context, too. As a more special problem, we also look into translational invariant states close to an invariance-breaking phase transition and show how to avoid convergence into wrong local minima for such systems. Finally, we apply these methods to polar bosons with long-range interactions. We calculate several detailed Devil's staircases with the corresponding phase diagrams and investigate some supersolid properties.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

PubMed

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank

2017-04-28

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N 6 ) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

NASA Astrophysics Data System (ADS)

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F.; Neese, Frank

2017-04-01

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N6) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

Multiobjective synchronization of coupled systems

NASA Astrophysics Data System (ADS)

Tang, Yang; Wang, Zidong; Wong, W. K.; Kurths, Jürgen; Fang, Jian-an

2011-06-01

In this paper, multiobjective synchronization of chaotic systems is investigated by especially simultaneously minimizing optimization of control cost and convergence speed. The coupling form and coupling strength are optimized by an improved multiobjective evolutionary approach that includes a hybrid chromosome representation. The hybrid encoding scheme combines binary representation with real number representation. The constraints on the coupling form are also considered by converting the multiobjective synchronization into a multiobjective constraint problem. In addition, the performances of the adaptive learning method and non-dominated sorting genetic algorithm-II as well as the effectiveness and contributions of the proposed approach are analyzed and validated through the Rössler system in a chaotic or hyperchaotic regime and delayed chaotic neural networks.

Reflectivity of 1D photonic crystals: A comparison of computational schemes with experimental results

NASA Astrophysics Data System (ADS)

Pérez-Huerta, J. S.; Ariza-Flores, D.; Castro-García, R.; Mochán, W. L.; Ortiz, G. P.; Agarwal, V.

2018-04-01

We report the reflectivity of one-dimensional finite and semi-infinite photonic crystals, computed through the coupling to Bloch modes (BM) and through a transfer matrix method (TMM), and their comparison to the experimental spectral line shapes of porous silicon (PS) multilayer structures. Both methods reproduce a forbidden photonic bandgap (PBG), but slowly-converging oscillations are observed in the TMM as the number of layers increases to infinity, while a smooth converged behavior is presented with BM. The experimental reflectivity spectra is in good agreement with the TMM results for multilayer structures with a small number of periods. However, for structures with large amount of periods, the measured spectral line shapes exhibit better agreement with the smooth behavior predicted by BM.

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method.

PubMed

Nangia, Shikha; Jasper, Ahren W; Miller, Thomas F; Truhlar, Donald G

2004-02-22

The most widely used algorithm for Monte Carlo sampling of electronic transitions in trajectory surface hopping (TSH) calculations is the so-called anteater algorithm, which is inefficient for sampling low-probability nonadiabatic events. We present a new sampling scheme (called the army ants algorithm) for carrying out TSH calculations that is applicable to systems with any strength of coupling. The army ants algorithm is a form of rare event sampling whose efficiency is controlled by an input parameter. By choosing a suitable value of the input parameter the army ants algorithm can be reduced to the anteater algorithm (which is efficient for strongly coupled cases), and by optimizing the parameter the army ants algorithm may be efficiently applied to systems with low-probability events. To demonstrate the efficiency of the army ants algorithm, we performed atom-diatom scattering calculations on a model system involving weakly coupled electronic states. Fully converged quantum mechanical calculations were performed, and the probabilities for nonadiabatic reaction and nonreactive deexcitation (quenching) were found to be on the order of 10(-8). For such low-probability events the anteater sampling scheme requires a large number of trajectories ( approximately 10(10)) to obtain good statistics and converged semiclassical results. In contrast by using the new army ants algorithm converged results were obtained by running 10(5) trajectories. Furthermore, the results were found to be in excellent agreement with the quantum mechanical results. Sampling errors were estimated using the bootstrap method, which is validated for use with the army ants algorithm. (c) 2004 American Institute of Physics.

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

PubMed

Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A

2013-08-13

The latest crystal structure of photosystem II at 1.9 Å resolution, which resolves the topology of the Mn4CaO5 oxygen evolving complex (OEC) at atomistic detail, enables a better correlation between structural features and spectroscopic properties than ever before. Building on the refined crystallographic model of the OEC and the protein, we present combined quantum mechanical/molecular mechanical (QM/MM) studies of the spectroscopic properties of the natural catalyst embedded in the protein matrix. Focusing on the S2 state of the catalytic cycle, we examine the convergence of not only structural parameters but also of the intracluster magnetic interactions in terms of exchange coupling constants and of experimentally relevant (55)Mn, (17)O, and (14)N hyperfine coupling constants with respect to QM/MM partitioning using five QM regions of increasing size. This enables us to assess the performance of the method and to probe second sphere effects by identifying amino acid residues that principally affect the spectroscopic properties of the OEC. Comparison between QM-only and QM/MM treatments reveals that whereas QM/MM models converge quickly to stable values, the QM cluster models need to incorporate significantly larger parts of the second coordination sphere and surrounding water molecules to achieve convergence for certain properties. This is mainly due to the sensitivity of the QM-only models to fluctuations in the hydrogen bonding network and ligand acidity. Additionally, a hydrogen bond that is typically omitted in QM-only treatments is shown to determine the hyperfine coupling tensor of the unique Mn(III) ion by regulating the rotation plane of the ligated D1-His332 imidazole ring, the only N-donor ligand of the OEC.

Propensity for distinguishing two free electrons with equal energies in electron-impact ionization of helium

NASA Astrophysics Data System (ADS)

Ren, Xueguang; Senftleben, Arne; Pflüger, Thomas; Bartschat, Klaus; Zatsarinny, Oleg; Berakdar, Jamal; Colgan, James; Pindzola, Michael S.; Bray, Igor; Fursa, Dmitry V.; Dorn, Alexander

2015-11-01

We report a combined experimental and theoretical study on the electron-impact ionization of helium at E0=70.6 eV and equal energy sharing of the two outgoing electrons (E1=E2=23 eV ), where a double-peak or dip structure in the binary region of the triple differential cross section is observed. The experimental cross sections are compared with results from convergent close-coupling (CCC), B -spline R-matrix-with-pseudostates (BSR), and time-dependent close-coupling (TDCC) calculations, as well as predictions from the dynamic screening three-Coulomb (DS3C) theory. Excellent agreement is obtained between experiment and the nonperturbative CCC, BSR, and TDCC theories, and good agreement is also found for the DS3C model. The data are further analyzed regarding contributions in particular coupling schemes for the spins of either the two outgoing electrons or one of the outgoing electrons and the 1 s electron remaining in the residual ion. While both coupling schemes can be used to explain the observed double-peak structure in the cross section, the second one allows for the isolation of the exchange contribution between the incident projectile and the target. For different observation angles of the two outgoing electrons, we interpret the results as a propensity for distinguishing these two electrons—one being more likely the incident projectile and the other one being more likely ejected from the target.

Acceleration of the direct reconstruction of linear parametric images using nested algorithms.

PubMed

Wang, Guobao; Qi, Jinyi

2010-03-07

Parametric imaging using dynamic positron emission tomography (PET) provides important information for biological research and clinical diagnosis. Indirect and direct methods have been developed for reconstructing linear parametric images from dynamic PET data. Indirect methods are relatively simple and easy to implement because the image reconstruction and kinetic modeling are performed in two separate steps. Direct methods estimate parametric images directly from raw PET data and are statistically more efficient. However, the convergence rate of direct algorithms can be slow due to the coupling between the reconstruction and kinetic modeling. Here we present two fast gradient-type algorithms for direct reconstruction of linear parametric images. The new algorithms decouple the reconstruction and linear parametric modeling at each iteration by employing the principle of optimization transfer. Convergence speed is accelerated by running more sub-iterations of linear parametric estimation because the computation cost of the linear parametric modeling is much less than that of the image reconstruction. Computer simulation studies demonstrated that the new algorithms converge much faster than the traditional expectation maximization (EM) and the preconditioned conjugate gradient algorithms for dynamic PET.

Closed-Form Solutions for a Circular Tunnel in Elastic-Brittle-Plastic Ground with the Original and Generalized Hoek-Brown Failure Criteria

NASA Astrophysics Data System (ADS)

Chen, Ran; Tonon, Fulvio

2011-03-01

The paper presents a closed-form solution for the convergence curve of a circular tunnel in an elasto-brittle-plastic rock mass with both the Hoek-Brown and generalized Hoek-Brown failure criteria, and a linear flow rule, i.e., the ratio between the minor and major plastic strain increments is constant. The improvement over the original solution of Brown et al. (J Geotech Eng ASCE 109(1):15-39, 1983) consists of taking into account the elastic strain variation in the plastic annulus, which was assumed to be fixed in the original solution by Brown et al. The improvement over Carranza-Torres' solution (Int J Rock Mech Min Sci 41(Suppl 1):629-639, 2004) consists of providing a closed-form solution, rather than resorting to numerical integration of an ordinary differential equation. The presented solution, by rigorously following the theory of plasticity, takes into account that the elastic strain components change with radial and circumferential stress changes within the plastic annulus. For the original Hoek-Brown failure criterion, disregarding the elastic strain change leads to underestimate the convergence by up to 55%. For a rock mass failing according to the generalized Hoek-Brown failure criterion, using the original failure criterion leads to a high probability (97%) of underestimating the convergence by up to 100%. As a consequence, the onset or degree of squeezing may be underestimated, and the loading on the support/reinforcement calculated with the convergence/confinement method may be largely underestimated.

The Iron Project & Iron Opacity Project: Updates on Photoionization, Electron-Ion Recombination of Fe XVII and Ca XV

NASA Astrophysics Data System (ADS)

Eissner, W.; Nahar, S.; Pradhan, A.; Hala, H.; Zhao, L.; Bailey, J.

2016-05-01

We have carried out converged close coupling (CCC) calculations for photoionization of Ne-like Fe XVII and demonstrate orders-of-magnitude enhancements in cross section due to successive core excitations. Convergence criteria are: (i) inclusion of sufficient number of residual ion Fe XVIII core states and (ii) high-resolution of myriad autoionizing resonances. We discuss verification of the conventional oscillator strength sum-rule in limited energy regions for bound-free plasma opacity. We will also report preliminary results from a larger R-matrix calculations of photoionization cross sections and electron-ion recombination rates of Ca XV where Rydberg series of resonances are included for core excitations to 28 states of n=2,3 complexes in contrast to previous 7 states of n=2 complex. The new results show existence of high-peak resonances of n=3 complex and enhanced background in high energy photoionization and a corresponding enhancement in the recombination in the high temperature region. Partial support: NSF, DOE, Ohio Supercomputer Center.

Data fitting and image fine-tuning approach to solve the inverse problem in fluorescence molecular imaging

NASA Astrophysics Data System (ADS)

Gorpas, Dimitris; Politopoulos, Kostas; Yova, Dido; Andersson-Engels, Stefan

2008-02-01

One of the most challenging problems in medical imaging is to "see" a tumour embedded into tissue, which is a turbid medium, by using fluorescent probes for tumour labeling. This problem, despite the efforts made during the last years, has not been fully encountered yet, due to the non-linear nature of the inverse problem and the convergence failures of many optimization techniques. This paper describes a robust solution of the inverse problem, based on data fitting and image fine-tuning techniques. As a forward solver the coupled radiative transfer equation and diffusion approximation model is proposed and compromised via a finite element method, enhanced with adaptive multi-grids for faster and more accurate convergence. A database is constructed by application of the forward model on virtual tumours with known geometry, and thus fluorophore distribution, embedded into simulated tissues. The fitting procedure produces the best matching between the real and virtual data, and thus provides the initial estimation of the fluorophore distribution. Using this information, the coupled radiative transfer equation and diffusion approximation model has the required initial values for a computational reasonable and successful convergence during the image fine-tuning application.

Testing the criterion for correct convergence in the complex Langevin method

NASA Astrophysics Data System (ADS)

Nagata, Keitaro; Nishimura, Jun; Shimasaki, Shinji

2018-05-01

Recently the complex Langevin method (CLM) has been attracting attention as a solution to the sign problem, which occurs in Monte Carlo calculations when the effective Boltzmann weight is not real positive. An undesirable feature of the method, however, was that it can happen in some parameter regions that the method yields wrong results even if the Langevin process reaches equilibrium without any problem. In our previous work, we proposed a practical criterion for correct convergence based on the probability distribution of the drift term that appears in the complex Langevin equation. Here we demonstrate the usefulness of this criterion in two solvable theories with many dynamical degrees of freedom, i.e., two-dimensional Yang-Mills theory with a complex coupling constant and the chiral Random Matrix Theory for finite density QCD, which were studied by the CLM before. Our criterion can indeed tell the parameter regions in which the CLM gives correct results.

Overset meshing coupled with hybridizable discontinuous Galerkin finite elements

DOE PAGES

Kauffman, Justin A.; Sheldon, Jason P.; Miller, Scott T.

2017-03-01

We introduce the use of hybridizable discontinuous Galerkin (HDG) finite element methods on overlapping (overset) meshes. Overset mesh methods are advantageous for solving problems on complex geometrical domains. We also combine geometric flexibility of overset methods with the advantages of HDG methods: arbitrarily high-order accuracy, reduced size of the global discrete problem, and the ability to solve elliptic, parabolic, and/or hyperbolic problems with a unified form of discretization. This approach to developing the ‘overset HDG’ method is to couple the global solution from one mesh to the local solution on the overset mesh. We present numerical examples for steady convection–diffusionmore » and static elasticity problems. The examples demonstrate optimal order convergence in all primal fields for an arbitrary amount of overlap of the underlying meshes.« less

Convergence Estimates for Multidisciplinary Analysis and Optimization

NASA Technical Reports Server (NTRS)

Arian, Eyal

1997-01-01

A quantitative analysis of coupling between systems of equations is introduced. This analysis is then applied to problems in multidisciplinary analysis, sensitivity, and optimization. For the sensitivity and optimization problems both multidisciplinary and single discipline feasibility schemes are considered. In all these cases a "convergence factor" is estimated in terms of the Jacobians and Hessians of the system, thus it can also be approximated by existing disciplinary analysis and optimization codes. The convergence factor is identified with the measure for the "coupling" between the disciplines in the system. Applications to algorithm development are discussed. Demonstration of the convergence estimates and numerical results are given for a system composed of two non-linear algebraic equations, and for a system composed of two PDEs modeling aeroelasticity.

Total Synthesis of Tiacumicin A. Total Synthesis, Relay Synthesis, and Degradation Studies of Fidaxomicin (Tiacumicin B, Lipiarmycin A3).

PubMed

Hattori, Hiromu; Kaufmann, Elias; Miyatake-Ondozabal, Hideki; Berg, Regina; Gademann, Karl

2018-04-12

The commercial macrolide antibiotic fidaxomicin was synthesized in a highly convergent manner. Salient features of this synthesis include a β-selective noviosylation, a β-selective rhamnosylation, a ring-closing metathesis, a Suzuki coupling, and a vinylogous Mukaiyama aldol reaction. Careful choice of protecting groups and fine-tuning of the glycosylation reactions led to the first total synthesis of fidaxomicin. In addition, a relay synthesis of fidaxomicin was established, which gives access to a conveniently protected intermediate from the natural material for derivatization. The first total synthesis of a related congener, tiacumicin A, is presented.

Comment on linewidths and shifts in the Stokes-Raman Q branch of D2 in He

NASA Technical Reports Server (NTRS)

Green, Sheldon; Blackmore, Robert; Monchick, Louis

1989-01-01

Collision-induced widths and shifts for Raman Q-branch transitions of D2 in He were calculated from S matrices obtained with converged close coupling scattering calculations on an accurate theoretical interaction potential. Results agree well with experimental values. Discrepancies between experimental line shifts and theoretical values from an earlier study (Blackmore et al., 1988) are traced to a computational error in that work. The effects of vibrational inelasticity and of centrifugal distortion on energy levels and on potential matrix elements, all of which were ignored in the earlier study, are explicitly considered here and found to be small.

SMD-based numerical stochastic perturbation theory

NASA Astrophysics Data System (ADS)

Dalla Brida, Mattia; Lüscher, Martin

2017-05-01

The viability of a variant of numerical stochastic perturbation theory, where the Langevin equation is replaced by the SMD algorithm, is examined. In particular, the convergence of the process to a unique stationary state is rigorously established and the use of higher-order symplectic integration schemes is shown to be highly profitable in this context. For illustration, the gradient-flow coupling in finite volume with Schrödinger functional boundary conditions is computed to two-loop (i.e. NNL) order in the SU(3) gauge theory. The scaling behaviour of the algorithm turns out to be rather favourable in this case, which allows the computations to be driven close to the continuum limit.

A Nonlinear Spacecraft Attitude Controller and Observer with an Unknown Constant Gyro Bias and Gyro Noise

NASA Technical Reports Server (NTRS)

Deutschmann, Julie; Sanner, Robert M.

2001-01-01

A nonlinear control scheme for attitude control of a spacecraft is combined with a nonlinear gyro bias observer for the case of constant gyro bias, in the presence of gyro noise. The observer bias estimates converge exponentially to a mean square bound determined by the standard deviation of the gyro noise. The resulting coupled, closed loop dynamics are proven to be globally stable, with asymptotic tracking which is also mean square bounded. A simulation of the proposed observer-controller design is given for a rigid spacecraft tracking a specified, time-varying attitude sequence to illustrate the theoretical claims.

Coupling-parameter expansion in thermodynamic perturbation theory.

PubMed

Ramana, A Sai Venkata; Menon, S V G

2013-02-01

An approach to the coupling-parameter expansion in the liquid state theory of simple fluids is presented by combining the ideas of thermodynamic perturbation theory and integral equation theories. This hybrid scheme avoids the problems of the latter in the two phase region. A method to compute the perturbation series to any arbitrary order is developed and applied to square well fluids. Apart from the Helmholtz free energy, the method also gives the radial distribution function and the direct correlation function of the perturbed system. The theory is applied for square well fluids of variable ranges and compared with simulation data. While the convergence of perturbation series and the overall performance of the theory is good, improvements are needed for potentials with shorter ranges. Possible directions for further developments in the coupling-parameter expansion are indicated.

Self-consistent field for fragmented quantum mechanical model of large molecular systems.

PubMed

Jin, Yingdi; Su, Neil Qiang; Xu, Xin; Hu, Hao

2016-01-30

Fragment-based linear scaling quantum chemistry methods are a promising tool for the accurate simulation of chemical and biomolecular systems. Because of the coupled inter-fragment electrostatic interactions, a dual-layer iterative scheme is often employed to compute the fragment electronic structure and the total energy. In the dual-layer scheme, the self-consistent field (SCF) of the electronic structure of a fragment must be solved first, then followed by the updating of the inter-fragment electrostatic interactions. The two steps are sequentially carried out and repeated; as such a significant total number of fragment SCF iterations is required to converge the total energy and becomes the computational bottleneck in many fragment quantum chemistry methods. To reduce the number of fragment SCF iterations and speed up the convergence of the total energy, we develop here a new SCF scheme in which the inter-fragment interactions can be updated concurrently without converging the fragment electronic structure. By constructing the global, block-wise Fock matrix and density matrix, we prove that the commutation between the two global matrices guarantees the commutation of the corresponding matrices in each fragment. Therefore, many highly efficient numerical techniques such as the direct inversion of the iterative subspace method can be employed to converge simultaneously the electronic structure of all fragments, reducing significantly the computational cost. Numerical examples for water clusters of different sizes suggest that the method shall be very useful in improving the scalability of fragment quantum chemistry methods. © 2015 Wiley Periodicals, Inc.

Non-random mating and convergence over time for alcohol consumption, smoking, and exercise: the Nord-Trøndelag Health Study.

PubMed

Ask, Helga; Rognmo, Kamilla; Torvik, Fartein Ask; Røysamb, Espen; Tambs, Kristian

2012-05-01

Spouses tend to have similar lifestyles. We explored the degree to which spouse similarity in alcohol use, smoking, and physical exercise is caused by non-random mating or convergence. We used data collected for the Nord-Trøndelag Health Study from 1984 to 1986 and prospective registry information about when and with whom people entered marriage/cohabitation between 1970 and 2000. Our sample included 19,599 married/cohabitating couples and 1,551 future couples that were to marry/cohabitate in the 14-16 years following data collection. All couples were grouped according to the duration between data collection and entering into marriage/cohabitation. Age-adjusted polychoric spouse correlations were used as the dependent variables in non-linear segmented regression analysis; the independent variable was time. The results indicate that spouse concordance in lifestyle is due to both non-random mating and convergence. Non-random mating appeared to be strongest for smoking. Convergence in alcohol use and smoking was evident during the period prior to marriage/cohabitation, whereas convergence in exercise was evident throughout life. Reduced spouse similarity in smoking with relationship duration may reflect secular trends.

A parallel offline CFD and closed-form approximation strategy for computationally efficient analysis of complex fluid flows

NASA Astrophysics Data System (ADS)

Allphin, Devin

Computational fluid dynamics (CFD) solution approximations for complex fluid flow problems have become a common and powerful engineering analysis technique. These tools, though qualitatively useful, remain limited in practice by their underlying inverse relationship between simulation accuracy and overall computational expense. While a great volume of research has focused on remedying these issues inherent to CFD, one traditionally overlooked area of resource reduction for engineering analysis concerns the basic definition and determination of functional relationships for the studied fluid flow variables. This artificial relationship-building technique, called meta-modeling or surrogate/offline approximation, uses design of experiments (DOE) theory to efficiently approximate non-physical coupling between the variables of interest in a fluid flow analysis problem. By mathematically approximating these variables, DOE methods can effectively reduce the required quantity of CFD simulations, freeing computational resources for other analytical focuses. An idealized interpretation of a fluid flow problem can also be employed to create suitably accurate approximations of fluid flow variables for the purposes of engineering analysis. When used in parallel with a meta-modeling approximation, a closed-form approximation can provide useful feedback concerning proper construction, suitability, or even necessity of an offline approximation tool. It also provides a short-circuit pathway for further reducing the overall computational demands of a fluid flow analysis, again freeing resources for otherwise unsuitable resource expenditures. To validate these inferences, a design optimization problem was presented requiring the inexpensive estimation of aerodynamic forces applied to a valve operating on a simulated piston-cylinder heat engine. The determination of these forces was to be found using parallel surrogate and exact approximation methods, thus evidencing the comparative benefits of this technique. For the offline approximation, latin hypercube sampling (LHS) was used for design space filling across four (4) independent design variable degrees of freedom (DOF). Flow solutions at the mapped test sites were converged using STAR-CCM+ with aerodynamic forces from the CFD models then functionally approximated using Kriging interpolation. For the closed-form approximation, the problem was interpreted as an ideal 2-D converging-diverging (C-D) nozzle, where aerodynamic forces were directly mapped by application of the Euler equation solutions for isentropic compression/expansion. A cost-weighting procedure was finally established for creating model-selective discretionary logic, with a synthesized parallel simulation resource summary provided.

Extreme fluctuations in stochastic network coordination with time delays

NASA Astrophysics Data System (ADS)

Hunt, D.; Molnár, F.; Szymanski, B. K.; Korniss, G.

2015-12-01

We study the effects of uniform time delays on the extreme fluctuations in stochastic synchronization and coordination problems with linear couplings in complex networks. We obtain the average size of the fluctuations at the nodes from the behavior of the underlying modes of the network. We then obtain the scaling behavior of the extreme fluctuations with system size, as well as the distribution of the extremes on complex networks, and compare them to those on regular one-dimensional lattices. For large complex networks, when the delay is not too close to the critical one, fluctuations at the nodes effectively decouple, and the limit distributions converge to the Fisher-Tippett-Gumbel density. In contrast, fluctuations in low-dimensional spatial graphs are strongly correlated, and the limit distribution of the extremes is the Airy density. Finally, we also explore the effects of nonlinear couplings on the stability and on the extremes of the synchronization landscapes.

Single and Double Photoionization of Mg

NASA Astrophysics Data System (ADS)

Abdel-Naby, Shahin; Pindzola, M. S.; Colgan, J.

2014-05-01

Single and double photoionization cross sections for Mg are calculated using a time-dependent close-coupling method. The correlation between the two 3 s subshell electrons of Mg is obtained by relaxation of the close-coupled equations in imaginary time. An implicit method is used to propagate the close-coupled equations in real time to obtain single and double ionization cross sections for Mg. Energy and angle triple differential cross sections for double photoionization at equal energy sharing of E1 =E2 = 16 . 4 eV are compared with Elettra experiments and previous theoretical calculations. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

Quark matter in the perturbation QCD model with a rapidly convergent matching-invariant running coupling

NASA Astrophysics Data System (ADS)

Xu, Jian-Feng; Luo, Yan-An; Li, Lei; Peng, Guang-Xiong

The properties of dense quark matter are investigated in the perturbation theory with a rapidly convergent matching-invariant running coupling. The fast convergence is mainly due to the resummation of an infinite number of known logarithmic terms in a compact form. The only parameter in this model, the ratio of the renormalization subtraction point to the chemical potential, is restricted to be about 2.64 according to the Witten-Bodmer conjecture, which gives the maximum mass and the biggest radius of quark stars to be, respectively, two times the solar mass and 11.7km.

Estimation of slip distribution using an inverse method based on spectral decomposition of Green's function utilizing Global Positioning System (GPS) data

NASA Astrophysics Data System (ADS)

Jin, Honglin; Kato, Teruyuki; Hori, Muneo

2007-07-01

An inverse method based on the spectral decomposition of the Green's function was employed for estimating a slip distribution. We conducted numerical simulations along the Philippine Sea plate (PH) boundary in southwest Japan using this method to examine how to determine the essential parameters which are the number of deformation function modes and their coefficients. Japanese GPS Earth Observation Network (GEONET) Global Positioning System (GPS) data were used for three years covering 1997-1999 to estimate interseismic back slip distribution in this region. The estimated maximum back slip rate is about 7 cm/yr, which is consistent with the Philippine Sea plate convergence rate. Areas of strong coupling are confined between depths of 10 and 30 km and three areas of strong coupling were delineated. These results are consistent with other studies that have estimated locations of coupling distribution.

Molecular dynamics coupled with a virtual system for effective conformational sampling.

PubMed

Hayami, Tomonori; Kasahara, Kota; Nakamura, Haruki; Higo, Junichi

2018-07-15

An enhanced conformational sampling method is proposed: virtual-system coupled canonical molecular dynamics (VcMD). Although VcMD enhances sampling along a reaction coordinate, this method is free from estimation of a canonical distribution function along the reaction coordinate. This method introduces a virtual system that does not necessarily obey a physical law. To enhance sampling the virtual system couples with a molecular system to be studied. Resultant snapshots produce a canonical ensemble. This method was applied to a system consisting of two short peptides in an explicit solvent. Conventional molecular dynamics simulation, which is ten times longer than VcMD, was performed along with adaptive umbrella sampling. Free-energy landscapes computed from the three simulations mutually converged well. The VcMD provided quicker association/dissociation motions of peptides than the conventional molecular dynamics did. The VcMD method is applicable to various complicated systems because of its methodological simplicity. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Crustal deformation evidences for viscous coupling and fragmented lithosphere at the Nubia-Iberia plate boundary (Western Mediterranean)

NASA Astrophysics Data System (ADS)

Palano, Mimmo; González, Pablo J.; Fernández, José

2016-04-01

A spatially dense crustal velocity field, based on up to 15 years of GNSS observations at more than 380 sites and extensively covering the Iberian Peninsula and Northern Africa, allow us to provide new insights into two main tectonic processes currently occurring in this area. We detected a slow large-scale clockwise rotation of the Iberian Peninsula with respect to a local pole located closely to the northwestern sector of the Pyrenean mountain range (Palano et al., 2015). Although this crustal deformation pattern could suggest a rigid rotating lithosphere block, this model would predict significant shortening along the Western (off-shore Lisbon) and North Iberian margin which cannot totally ruled out but currently is not clearly observed. Conversely, we favour the interpretation that this pattern reflects the quasi-continuous straining of the ductile lithosphere in some sectors of South and Western Iberia in response to viscous coupling of the NW Nubia and Iberian plate boundary in the Gulf of Cádiz. Furthermore, the western Mediterranean basin appears fragmented into independent crustal tectonic blocks, which delimited by inherited lithospheric shear structures and trapped within the Nubia-Eurasia collision, are currently accommodating most of the plate convergence rate. Among these blocks, an (oceanic-like western) Algerian one is currently transferring a significant fraction of the Nubia-Eurasia convergence rate into the Eastern Betics (SE Iberia) and likely causing the eastward motion of the Baleares Promontory. Most of the observed crustal ground deformation can be attributed to processes driven by spatially variable lithospheric plate forces imposed along the Nubia-Eurasia convergence boundary. Nevertheless, the observed deformation field infers a very low convergence rates as observed also at the eastern side of the western Mediterranean, along the Calabro Peloritan Arc, by space geodesy (e.g. Palano, 2015). References Palano M. (2015). On the present-day crustal stress, strain-rate fields and mantle anisotropy pattern of Italy. Geophysical Journal International, 200 (2), 969-985, doi:10.1093/gji/ggu451. Palano M., González P. J., Fernández J. (2015). The diffuse plate boundary of Nubia and Iberia in the Western Mediterranean: crustal deformation evidence for viscous coupling and fragmented lithosphere. Earth and Planetary Science Letters, 430, 439-447, doi:10.1016/j.epsl.2015.08.040.

Velocity-free attitude coordinated tracking control for spacecraft formation flying.

PubMed

Hu, Qinglei; Zhang, Jian; Zhang, Youmin

2018-02-01

This article investigates the velocity-free attitude coordinated tracking control scheme for a group of spacecraft with the assumption that the angular velocities of the formation members are not available in control feedback. Initially, an angular velocity observer is constructed based on each individual's attitude quarternion. Then, the distributed attitude coordinated control law is designed by using the observed states, in which adaptive control method is adopted to handle the external disturbances. Stability of the overall closed-loop system is analyzed theoretically, which shows the system trajectory converges to a small set around origin with fast convergence rate. Numerical simulations are performed to demonstrate fast convergence and improved tracking performance of the proposed control strategy. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

General image method in a plane-layered elastostatic medium

NASA Technical Reports Server (NTRS)

Fares, N.; Li, V. C.

1988-01-01

The general-image method presently used to obtain the elastostatic fields in plane-layered media relies on the use of potentials in order to represent elastic fields. For the case of a single interface, this method yields the displacement field in closed form, and is applicable to antiplane, plane, and three-dimensional problems. In the case of multiplane interfaces, the image method generates the displacement fields in terms of infinite series whose convergences can be accelerated to improve method efficiency.

Self-consistency in the phonon space of the particle-phonon coupling model

NASA Astrophysics Data System (ADS)

Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

2018-04-01

In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

Making an implant-level impression using solid plastic, press-fit, closed-tray impression copings: a clinical report.

PubMed

Selecman, Audrey M; Wicks, Russell A

2009-03-01

An implant-level impression is often desired for designing and fabricating an implant-supported fixed restoration, especially when 2 or more implants have been placed. However, convergent implants placed too close in proximity pose several problems, starting with the impression. In situations of extreme convergence or close proximity, modification of conventional metal copings may be impossible. This clinical report describes the use and associated advantages and disadvantages of solid plastic, press-fit, closed-tray impression copings as a mechanism suitable to create an implant-level cast.

A fully-coupled discontinuous Galerkin spectral element method for two-phase flow in petroleum reservoirs

NASA Astrophysics Data System (ADS)

Taneja, Ankur; Higdon, Jonathan

2018-01-01

A high-order spectral element discontinuous Galerkin method is presented for simulating immiscible two-phase flow in petroleum reservoirs. The governing equations involve a coupled system of strongly nonlinear partial differential equations for the pressure and fluid saturation in the reservoir. A fully implicit method is used with a high-order accurate time integration using an implicit Rosenbrock method. Numerical tests give the first demonstration of high order hp spatial convergence results for multiphase flow in petroleum reservoirs with industry standard relative permeability models. High order convergence is shown formally for spectral elements with up to 8th order polynomials for both homogeneous and heterogeneous permeability fields. Numerical results are presented for multiphase fluid flow in heterogeneous reservoirs with complex geometric or geologic features using up to 11th order polynomials. Robust, stable simulations are presented for heterogeneous geologic features, including globally heterogeneous permeability fields, anisotropic permeability tensors, broad regions of low-permeability, high-permeability channels, thin shale barriers and thin high-permeability fractures. A major result of this paper is the demonstration that the resolution of the high order spectral element method may be exploited to achieve accurate results utilizing a simple cartesian mesh for non-conforming geological features. Eliminating the need to mesh to the boundaries of geological features greatly simplifies the workflow for petroleum engineers testing multiple scenarios in the face of uncertainty in the subsurface geology.

Statistical characterization of planar two-dimensional Rayleigh-Taylor mixing layers

NASA Astrophysics Data System (ADS)

Sendersky, Dmitry

2000-10-01

The statistical evolution of a planar, randomly perturbed fluid interface subject to Rayleigh-Taylor instability is explored through numerical simulation in two space dimensions. The data set, generated by the front-tracking code FronTier, is highly resolved and covers a large ensemble of initial perturbations, allowing a more refined analysis of closure issues pertinent to the stochastic modeling of chaotic fluid mixing. We closely approach a two-fold convergence of the mean two-phase flow: convergence of the numerical solution under computational mesh refinement, and statistical convergence under increasing ensemble size. Quantities that appear in the two-phase averaged Euler equations are computed directly and analyzed for numerical and statistical convergence. Bulk averages show a high degree of convergence, while interfacial averages are convergent only in the outer portions of the mixing zone, where there is a coherent array of bubble and spike tips. Comparison with the familiar bubble/spike penetration law h = alphaAgt 2 is complicated by the lack of scale invariance, inability to carry the simulations to late time, the increasing Mach numbers of the bubble/spike tips, and sensitivity to the method of data analysis. Finally, we use the simulation data to analyze some constitutive properties of the mixing process.

Asymptotic response of observables from divergent weak-coupling expansions: a fractional-calculus-assisted Padé technique.

PubMed

Dhatt, Sharmistha; Bhattacharyya, Kamal

2012-08-01

Appropriate constructions of Padé approximants are believed to provide reasonable estimates of the asymptotic (large-coupling) amplitude and exponent of an observable, given its weak-coupling expansion to some desired order. In many instances, however, sequences of such approximants are seen to converge very poorly. We outline here a strategy that exploits the idea of fractional calculus to considerably improve the convergence behavior. Pilot calculations on the ground-state perturbative energy series of quartic, sextic, and octic anharmonic oscillators reveal clearly the worth of our endeavor.

Calculation of laminar heating rates on three-dimensional configurations using the axisymmetric analogue

NASA Technical Reports Server (NTRS)

Hamilton, H. H., II

1980-01-01

A theoretical method was developed for computing approximate laminar heating rates on three dimensional configurations at angle of attack. The method is based on the axisymmetric analogue which is used to reduce the three dimensional boundary layer equations along surface streamlines to an equivalent axisymmetric form by using the metric coefficient which describes streamline divergence (or convergence). The method was coupled with a three dimensional inviscid flow field program for computing surface streamline paths, metric coefficients, and boundary layer edge conditions.

Acoustic modeling and eigenanalysis of coupled rooms with a transparent coupling aperture of variable size

NASA Astrophysics Data System (ADS)

Shi, Shuangxia; Jin, Guoyong; Xiao, Bin; Liu, Zhigang

2018-04-01

This paper is concerned with the modeling and acoustic eigenanalysis of coupled spaces with a coupling aperture of variable size. A modeling method for this problem is developed based on the energy principle in combination with a 3D modified Fourier cosine series approach. Under this theoretical framework, the energy exchange property and acoustically transparent characteristics of the opening are taken into account via the inflow and outflow sound powers through the opening without any assumptions. The sound pressure in the subrooms is constructed in the form of the three-dimensional modified Fourier series with several auxiliary functions introduced to ensure the uniform convergence of the solution over the entire solution domain. The accuracy of the natural frequencies and mode shapes of three exemplary coupled rooms systems is verified against numerical data obtained by finite element method, with good agreement achieved. The present method offers a unified procedure for a variety of cases because the modification of any parameter from one case to another, such as the size and location of the coupling aperture, is as simple as modifying the material properties, requiring no changes to the solution procedures.

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

McNamara, B.

Tandem and stellarator equilibria at high ..beta.. have proved hard to compute and the relaxation methods of Bauer et al., Chodura and Schluter, Hirshman, Strauss, and Pearlstein et al. have been slow to converge. This paper reports an extension of the low-..beta.. analytic method of Pearlstein, Kaiser, and Newcomb to arbitrary ..beta.. for tandem mirrors which converges in 10 to 20 iterations. Extensions of the method to stellarator equilibria are proposed and are very close to the analytic method of Johnson and Greene - the stellarator expansion. Most of the results of all these calculations can be adequately described bymore » low-..beta.. approximations since the MHD stability limits occur at low ..beta... The tandem mirror, having weak curvature and a long central cell, allows finite Larmor radius effects to eliminate most ballooning modes and offers the possibility of really high average ..beta... This is the interest in developing such three-dimensional numerical algorithms.« less

FastChem: A computer program for efficient complex chemical equilibrium calculations in the neutral/ionized gas phase with applications to stellar and planetary atmospheres

NASA Astrophysics Data System (ADS)

Stock, Joachim W.; Kitzmann, Daniel; Patzer, A. Beate C.; Sedlmayr, Erwin

2018-06-01

For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled nonlinear (and linear) algebraic equations, namely the law of mass action and the element conservation equations including charge balance, in many variables. Specifically, the system of equations is decomposed into a set of coupled nonlinear equations in one variable each, which are solved analytically whenever feasible to reduce computation time. Notably, the electron density is determined by using the method of Nelder and Mead at low temperatures. The program is written in object-oriented C++ which makes it easy to couple the code with other programs, although a stand-alone version is provided. FastChem can be used in parallel or sequentially and is available under the GNU General Public License version 3 at https://github.com/exoclime/FastChem together with several sample applications. The code has been successfully validated against previous studies and its convergence behavior has been tested even for extreme physical parameter ranges down to 100 K and up to 1000 bar. FastChem converges stable and robust in even most demanding chemical situations, which posed sometimes extreme challenges for previous algorithms.

Body frame close coupling wave packet approach to gas phase atom-rigid rotor inelastic collisions

NASA Technical Reports Server (NTRS)

Sun, Y.; Judson, R. S.; Kouri, D. J.

1989-01-01

The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave packets in the body frame is shown to scale approximately as N exp 3/2, where N is the total number of channels. For large numbers of channels, this will be much more efficient than the space frame CCWP method previously developed which scales approximately as N-squared under the same conditions.

Initiation of the Pyrenean plate boundary fault and its effect on the near- and far-field deformation of the European plate

NASA Astrophysics Data System (ADS)

Dielforder, Armin; Frasca, Gianluca; Ford, Mary

2017-04-01

The European plate was affected by contractional deformation events in Late Cretaceous time. This is recorded by inception of thrusting and foreland basin subsidence in the Pyrenean realm, and inversion of Mesozoic rift systems in the interior of the European plate. It is widely accepted that the plate-wide deformation resulted from the onset of NE-directed convergence of Africa-Iberia relative to Europe, and a strong mechanical coupling of the plates, which allowed the transfer of stresses far into Europe. Geological data from both the Pyrenean orogen and the interior of the European plate indicate, however, that these conditions persisted only for 15-20 Myr and that Europe experienced a plate-wide stress relaxation during Paleocene time. Although a slow down in plate convergence between Africa and Europe and North Atlantic continental rifting were proposed as potential causes for the stress relaxation, the subject has remained controversial. In particular, none of the mechanisms seem to be suitable to explain the required changes in the mechanical coupling of Iberian and European plates and the associated stress transfer. Here we propose a new model for the Upper Cretaceous to Paleocene tectonic evolution of the European plate, which takes the temporal evolution of the Pyrenean plate boundary fault into account. Based on plate reconstructions, geological field-data, and restored cross-sections we argue that the plate boundary fault initiated during the Upper Cretaceous within the exhumed mantle domain situated between the rifted margins of the Iberian and European plates. At the transition from the Late Cretaceous to Paleocene, the mantle domain was closed and the rifted margins collided. This evolution was associated with a substantial change in the fault rheology leading to an overall decrease in the plate coupling force. During Paleocene time, the plate coupling force was efficiently balanced by the gravitational push of the European plate, leading to a near neutral stress state in the upper plate and the observed plate-wide stress relaxation in Europe. This study is part of the Orogen research program and conducted in close collaboration with the BRGM (Bureau de Recherches Géologiques et Minières), the CNRS (Centre National de la Recherche Scientifique), and Total.

Convergent Close-Coupling Approach to Electron-Atom Collisions

NASA Technical Reports Server (NTRS)

Bray, Igor; Stelbovics, Andris

2007-01-01

It was with great pleasure and honour to accept the invitation to make a presentation at the symposium celebrating the life-long work of Aaron Temkin and Richard Drachman. The work of Aaron Temkin was particularly influential on our own during the development of the CCC method for electron-atom collisions. There are a number of key problems that need to be dealt with when developing a general computational approach to such collisions. Traditionally, the electron energy range was subdivided into the low, intermediate, and high energies. At the low energies only a finite number of channels are open and variational or close-coupling techniques could be used to obtain accurate results. At high energies an infinite number of discrete channels and the target continuum are open, but perturbative techniques are able to yield accurate results. However, at the intermediate energies perturbative techniques fail and computational approaches need to be found for treating the infinite number of open channels. In addition, there are also problems associated with the identical nature of electrons and the difficulty of implementing the boundary conditions for ionization processes. The beauty of the Temkin-Poet model of electron-hydrogen scattering is that it simplifies the full computational problem by neglecting any non-zero orbital angular momenta in the partial-wave expansion, without loosing the complexity associated with the above-mentioned problems. The unique nature of the problem allowed for accurate solution leading to benchmark results which could then be used to test the much more general approaches to electron-atom collision problems. The immense value of the Temkin-Poet model is readily summarised by the fact that the initial papers of Temkin and Poet have been collectively cited around 250 times to date and are still being cited in present times. Many of the citations came from our own work during the course of the development of the CCC method, which we now describe.

Eigenmodes of Multilayer Slit Structures

NASA Astrophysics Data System (ADS)

Kovalenko, A. N.

2017-12-01

We generalize the high-efficiency numerical-analytical method of calculating the eigenmodes of a microstrip line, which was proposed in [1], to multilayer slit structures. The obtained relationships make it possible to allow for the multilayer nature of the medium on the basis of solving the electrodynamic problem for a two-layer structure. The algebraic models of a single line and coupled slit lines in a multilayer dielectric medium are constructed. The matrix elements of the system of linear algebraic equations, which is used to determine the expansion coefficients of the electric field inside the slits in a Chebyshev basis, are converted to rapidly convergent series. The constructed models allow one to use computer simulation to obtain numerical results with high speed and accuracy, regardless of the number of dielectric layers. The presented results of a numerical study of the method convergence confirm high efficiency of the method.

Computerized optimization of multiple isocentres in stereotactic convergent beam irradiation

NASA Astrophysics Data System (ADS)

Treuer, U.; Treuer, H.; Hoevels, M.; Müller, R. P.; Sturm, V.

1998-01-01

A method for the fully computerized determination and optimization of positions of target points and collimator sizes in convergent beam irradiation is presented. In conventional interactive trial and error methods, which are very time consuming, the treatment parameters are chosen according to the operator's experience and improved successively. This time is reduced significantly by the use of a computerized procedure. After the definition of target volume and organs at risk in the CT or MR scans, an initial configuration is created automatically. In the next step the target point positions and collimator diameters are optimized by the program. The aim of the optimization is to find a configuration for which a prescribed dose at the target surface is approximated as close as possible. At the same time dose peaks inside the target volume are minimized and organs at risk and tissue surrounding the target are spared. To enhance the speed of the optimization a fast method for approximate dose calculation in convergent beam irradiation is used. A possible application of the method for calculating the leaf positions when irradiating with a micromultileaf collimator is briefly discussed. The success of the procedure has been demonstrated for several clinical cases with up to six target points.

Coupled three-layer model for turbulent flow over large-scale roughness: On the hydrodynamics of boulder-bed streams

NASA Astrophysics Data System (ADS)

Pan, Wen-hao; Liu, Shi-he; Huang, Li

2018-02-01

This study developed a three-layer velocity model for turbulent flow over large-scale roughness. Through theoretical analysis, this model coupled both surface and subsurface flow. Flume experiments with flat cobble bed were conducted to examine the theoretical model. Results show that both the turbulent flow field and the total flow characteristics are quite different from that in the low gradient flow over microscale roughness. The velocity profile in a shallow stream converges to the logarithmic law away from the bed, while inflecting over the roughness layer to the non-zero subsurface flow. The velocity fluctuations close to a cobble bed are different from that of a sand bed, and it indicates no sufficiently large peak velocity. The total flow energy loss deviates significantly from the 1/7 power law equation when the relative flow depth is shallow. Both the coupled model and experiments indicate non-negligible subsurface flow that accounts for a considerable proportion of the total flow. By including the subsurface flow, the coupled model is able to predict a wider range of velocity profiles and total flow energy loss coefficients when compared with existing equations.

Contribution to harmonic balance calculations of self-sustained periodic oscillations with focus on single-reed instruments.

PubMed

Farner, Snorre; Vergez, Christophe; Kergomard, Jean; Lizée, Aude

2006-03-01

The harmonic balance method (HBM) was originally developed for finding periodic solutions of electronical and mechanical systems under a periodic force, but has been adapted to self-sustained musical instruments. Unlike time-domain methods, this frequency-domain method does not capture transients and so is not adapted for sound synthesis. However, its independence of time makes it very useful for studying any periodic solution, whether stable or unstable, without care of particular initial conditions in time. A computer program for solving general problems involving nonlinearly coupled exciter and resonator, HARMBAL, has been developed based on the HBM. The method as well as convergence improvements and continuation facilities are thoroughly presented and discussed in the present paper. Applications of the method are demonstrated, especially on problems with severe difficulties of convergence: the Helmholtz motion (square signals) of single-reed instruments when no losses are taken into account, the reed being modeled as a simple spring.

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths.

PubMed

Montoya-Castillo, Andrés; Reichman, David R

2017-01-14

We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of the Boltzmann factor. The introduction of this simple and controllable approach allows for the exact rendering of the canonical distribution and permits systematic convergence of static properties with respect to the number of path integral steps. In addition, the expressions derived here provide an exact and facile interface with quasi- and semi-classical dynamical methods, which enables the direct calculation of equilibrium time correlation functions within a wide array of approaches. We demonstrate that the present method represents a practical path for the calculation of thermodynamic data for the spin-boson and related systems. We illustrate the power of the present approach by detailing the improvement of the quality of Ehrenfest theory for the correlation function C zz (t)=Re⟨σ z (0)σ z (t)⟩ for the spin-boson model with systematic convergence to the exact sampling function. Importantly, the numerically exact nature of the scheme presented here and its compatibility with semiclassical methods allows for the systematic testing of commonly used approximations for the Wigner-transformed canonical density.

Convergence of damped inertial dynamics governed by regularized maximally monotone operators

NASA Astrophysics Data System (ADS)

Attouch, Hedy; Cabot, Alexandre

2018-06-01

In a Hilbert space setting, we study the asymptotic behavior, as time t goes to infinity, of the trajectories of a second-order differential equation governed by the Yosida regularization of a maximally monotone operator with time-varying positive index λ (t). The dissipative and convergence properties are attached to the presence of a viscous damping term with positive coefficient γ (t). A suitable tuning of the parameters γ (t) and λ (t) makes it possible to prove the weak convergence of the trajectories towards zeros of the operator. When the operator is the subdifferential of a closed convex proper function, we estimate the rate of convergence of the values. These results are in line with the recent articles by Attouch-Cabot [3], and Attouch-Peypouquet [8]. In this last paper, the authors considered the case γ (t) = α/t, which is naturally linked to Nesterov's accelerated method. We unify, and often improve the results already present in the literature.

Evolutionary pattern search algorithms

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

Hart, W.E.

1995-09-19

This paper defines a class of evolutionary algorithms called evolutionary pattern search algorithms (EPSAs) and analyzes their convergence properties. This class of algorithms is closely related to evolutionary programming, evolutionary strategie and real-coded genetic algorithms. EPSAs are self-adapting systems that modify the step size of the mutation operator in response to the success of previous optimization steps. The rule used to adapt the step size can be used to provide a stationary point convergence theory for EPSAs on any continuous function. This convergence theory is based on an extension of the convergence theory for generalized pattern search methods. An experimentalmore » analysis of the performance of EPSAs demonstrates that these algorithms can perform a level of global search that is comparable to that of canonical EAs. We also describe a stopping rule for EPSAs, which reliably terminated near stationary points in our experiments. This is the first stopping rule for any class of EAs that can terminate at a given distance from stationary points.« less

Strategies for the coupling of global and local crystal growth models

NASA Astrophysics Data System (ADS)

Derby, Jeffrey J.; Lun, Lisa; Yeckel, Andrew

2007-05-01

The modular coupling of existing numerical codes to model crystal growth processes will provide for maximum effectiveness, capability, and flexibility. However, significant challenges are posed to make these coupled models mathematically self-consistent and algorithmically robust. This paper presents sample results from a coupling of the CrysVUn code, used here to compute furnace-scale heat transfer, and Cats2D, used to calculate melt fluid dynamics and phase-change phenomena, to form a global model for a Bridgman crystal growth system. However, the strategy used to implement the CrysVUn-Cats2D coupling is unreliable and inefficient. The implementation of under-relaxation within a block Gauss-Seidel iteration is shown to be ineffective for improving the coupling performance in a model one-dimensional problem representative of a melt crystal growth model. Ideas to overcome current convergence limitations using approximations to a full Newton iteration method are discussed.

Assessing how much couples work at their relationship: the behavioral self-regulation for effective relationships scale.

PubMed

Wilson, Keithia L; Charker, Jill; Lizzio, Alf; Halford, Kim; Kimlin, Siobhan

2005-09-01

It is widely believed that satisfying couple relationships require work by the partners. The authors equated the concept of work to relationship self-regulation and developed a scale to assess this construct. A factor analysis of the scale in a sample of 187 newlywed couples showed it comprised 2 factors of relationship strategies and effort. The factor structure was replicated in an independent sample of 97 newlywed couples. In both samples the scale had good internal consistency and high convergent validity between self- and partner-report forms. Self-regulation accounted for substantial variance in relationship satisfaction in both newlywed samples and in a 3rd sample of 61 long-married couples. The self-regulation and satisfaction association was independent of mood or self-report common method variance. (c) 2005 APA, all rights reserved

A new methodology for free wake analysis using curved vortex elements

NASA Technical Reports Server (NTRS)

Bliss, Donald B.; Teske, Milton E.; Quackenbush, Todd R.

1987-01-01

A method using curved vortex elements was developed for helicopter rotor free wake calculations. The Basic Curve Vortex Element (BCVE) is derived from the approximate Biot-Savart integration for a parabolic arc filament. When used in conjunction with a scheme to fit the elements along a vortex filament contour, this method has a significant advantage in overall accuracy and efficiency when compared to the traditional straight-line element approach. A theoretical and numerical analysis shows that free wake flows involving close interactions between filaments should utilize curved vortex elements in order to guarantee a consistent level of accuracy. The curved element method was implemented into a forward flight free wake analysis, featuring an adaptive far wake model that utilizes free wake information to extend the vortex filaments beyond the free wake regions. The curved vortex element free wake, coupled with this far wake model, exhibited rapid convergence, even in regions where the free wake and far wake turns are interlaced. Sample calculations are presented for tip vortex motion at various advance ratios for single and multiple blade rotors. Cross-flow plots reveal that the overall downstream wake flow resembles a trailing vortex pair. A preliminary assessment shows that the rotor downwash field is insensitive to element size, even for relatively large curved elements.

Intermodel spread of the double-ITCZ bias in coupled GCMs tied to land surface temperature in AMIP GCMs

NASA Astrophysics Data System (ADS)

Zhou, Wenyu; Xie, Shang-Ping

2017-08-01

Global climate models (GCMs) have long suffered from biases of excessive tropical precipitation in the Southern Hemisphere (SH). The severity of the double-Intertropical Convergence Zone (ITCZ) bias, defined here as the interhemispheric difference in zonal mean tropical precipitation, varies strongly among models in the Coupled Model Intercomparison Project Phase 5 (CMIP5) ensemble. Models with a more severe double-ITCZ bias feature warmer tropical sea surface temperature (SST) in the SH, coupled with weaker southeast trades. While previous studies focus on coupled ocean-atmosphere interactions, here we show that the intermodel spread in the severity of the double-ITCZ bias is closely related to land surface temperature biases, which can be further traced back to those in the Atmosphere Model Intercomparison Project (AMIP) simulations. By perturbing land temperature in models, we demonstrate that cooler land can indeed lead to a more severe double-ITCZ bias by inducing the above coupled SST-trade wind pattern in the tropics. The response to land temperature can be consistently explained from both the dynamic and energetic perspectives. Although this intermodel spread from the land temperature variation does not account for the ensemble model mean double-ITCZ bias, identifying the land temperature effect provides insights into simulating a realistic ITCZ for the right reasons.

(In)Congruence of implicit and explicit communal motives predicts the quality and stability of couple relationships.

PubMed

Hagemeyer, Birk; Neberich, Wiebke; Asendorpf, Jens B; Neyer, Franz J

2013-08-01

Previous research has shown that motive congruence, as observed in convergingly high or low scores on implicit and explicit motive measures, promotes well-being and health. Extending this individual perspective to the realm of couple relationships, the present investigation examined intra- and interpersonal effects of communal motive (in)congruence on relationship satisfaction and stability. The implicit partner-related need for communion, the explicit desire for closeness, and relationship satisfaction were assessed in a sample of 547 heterosexual couples aged 18 to 73 years. In a one-year follow-up study, information on relationship stability was obtained, and relationship satisfaction was reassessed. The researchers tested cross-sectional and longitudinal effects of motive (in)congruence by dyadic moderation analyses. Individuals scoring congruently high on both motives reported the highest relationship satisfaction in concurrence with motive assessment and 1 year later. In addition, motive incongruence predicted an increased risk of relationship breakup over 1 year. The results highlight the significance of both implicit and explicit motives for couple relationships. Motive incongruence was confirmed as a dispositional risk factor that so far has not been considered in couple research. Future research directions addressing potential mediators of the observed effects and potential moderators of motive (in)congruence are discussed. © 2012 Wiley Periodicals, Inc.

Large, long range tensile forces drive convergence during Xenopus blastopore closure and body axis elongation

PubMed Central

Kasprowicz, Eric M; Davidson, Lance A; Keller, Raymond

2018-01-01

Indirect evidence suggests that blastopore closure during gastrulation of anamniotes, including amphibians such as Xenopus laevis, depends on circumblastoporal convergence forces generated by the marginal zone (MZ), but direct evidence is lacking. We show that explanted MZs generate tensile convergence forces up to 1.5 μN during gastrulation and over 4 μN thereafter. These forces are generated by convergent thickening (CT) until the midgastrula and increasingly by convergent extension (CE) thereafter. Explants from ventralized embryos, which lack tissues expressing CE but close their blastopores, produce up to 2 μN of tensile force, showing that CT alone generates forces sufficient to close the blastopore. Uniaxial tensile stress relaxation assays show stiffening of mesodermal and ectodermal tissues around the onset of neurulation, potentially enhancing long-range transmission of convergence forces. These results illuminate the mechanobiology of early vertebrate morphogenic mechanisms, aid interpretation of phenotypes, and give insight into the evolution of blastopore closure mechanisms. PMID:29533180

The Taxometrics of Marriage: Is Marital Discord Categorical?

PubMed Central

Beach, Steven R. H.; Amir, Nader; Fincham, Frank D.; Leonard, Kenneth E.

2014-01-01

This study used taxometric methods to investigate the latent structure of the construct of marital adjustment as indexed by the Marital Adjustment Test (MAT; H. J. Locke & K. M. Wallace, 1959). That is, the authors examined whether marital adjustment is best thought of as a “dimension” of adjustment only or whether there also are categorical differences between “discordant” and “nondiscordant” couples. Analyses of data provided by 447 couples married for approximately 2 years provided converging evidence for a latent category of marital discord, suggesting that marital discord can be viewed as a qualitatively distinct state experienced by approximately 20% of the couples in the current sample. Implications for marital assessment are outlined. PMID:15982105

Valuing Treatments for Parkinson Disease Incorporating Process Utility: Performance of Best-Worst Scaling, Time Trade-Off, and Visual Analogue Scales.

PubMed

Weernink, Marieke G M; Groothuis-Oudshoorn, Catharina G M; IJzerman, Maarten J; van Til, Janine A

2016-01-01

The objective of this study was to compare treatment profiles including both health outcomes and process characteristics in Parkinson disease using best-worst scaling (BWS), time trade-off (TTO), and visual analogue scales (VAS). From the model comprising of seven attributes with three levels, six unique profiles were selected representing process-related factors and health outcomes in Parkinson disease. A Web-based survey (N = 613) was conducted in a general population to estimate process-related utilities using profile-based BWS (case 2), multiprofile-based BWS (case 3), TTO, and VAS. The rank order of the six profiles was compared, convergent validity among methods was assessed, and individual analysis focused on the differentiation between pairs of profiles with methods used. The aggregated health-state utilities for the six treatment profiles were highly comparable for all methods and no rank reversals were identified. On the individual level, the convergent validity between all methods was strong; however, respondents differentiated less in the utility of closely related treatment profiles with a VAS or TTO than with BWS. For TTO and VAS, this resulted in nonsignificant differences in mean utilities for closely related treatment profiles. This study suggests that all methods are equally able to measure process-related utility when the aim is to estimate the overall value of treatments. On an individual level, such as in shared decision making, BWS allows for better prioritization of treatment alternatives, especially if they are closely related. The decision-making problem and the need for explicit trade-off between attributes should determine the choice for a method. Copyright © 2016. Published by Elsevier Inc.

Low-energy electron scattering from atomic hydrogen. II. Elastic and inelastic scattering

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

James, K.E. Jr.; Childers, J.G.; Khakoo, M.A.

2004-02-01

We present measurements of differential cross sections for elastic electron scattering from atomic hydrogen at 20 eV and 40 eV incident electron energies and ratios of differential cross sections for electron-impact excitation of atomic hydrogen to the n=2, 3, and 4 levels at incident electron energies of 14.6 eV, 15.6 eV, 17.6 eV, 20 eV, 25 eV, and 40 eV with scattering angles ranging from 10 deg. to 130 deg. We compare our results to available experimental measurements and recent convergent close-coupling calculations. Our results resolve significant discrepancies that existed between theory and past experiments.

Electron-impact dissociation of molecular hydrogen into neutral fragments

NASA Astrophysics Data System (ADS)

Scarlett, Liam H.; Tapley, Jonathan K.; Fursa, Dmitry V.; Zammit, Mark C.; Savage, Jeremy S.; Bray, Igor

2018-02-01

We present convergent close-coupling calculations of electron-impact dissociation of the ground state of molecular hydrogen into neutral fragments over the range of impact energies from 6 to 300 eV. The calculations account for dissociative excitation, excitation radiative decay dissociation, and predissociation through all bound electronic triplet states, and singlet states up to the D' 1 Π u state. An estimate is given for the contribution from the remaining bound electronic singlet states. Our results are in agreement with the recommended data of Yoon et al. [J. Phys. Chem. Ref. Data 37, 913 (2008)] in the low (6-12 eV) and high (60-70 eV) energy regions, but somewhat lower at the intermediate energies.

New methods for the assessment of accommodative convergence.

PubMed

Asakawa, Ken; Ishikawa, Hitoshi; Shoji, Nobuyuki

2009-01-01

The authors introduced a new objective method for measuring horizontal eye movements based on the first Purkinje image with the use of infrared charge-coupled device (CCD) cameras and compared stimulus accommodative convergence to accommodation (AC/A) ratios as determined by a standard gradient method. The study included 20 patients, 5 to 9 years old, who had intermittent exotropia (10 eyes) and accommodative esotropia (10 eyes). Measurement of horizontal eye movements in millimeters (mm), based on the first Purkinje image, was obtained with a TriIRIS C9000 instrument (Hamamatsu Photonics K.K., Hamamatsu, Japan). The stimulus AC/A ratio was determined with the far gradient method. The average values of horizontal eye movements (mm) and eye deviation (Delta) (a) before and (b) after an accommodative stimulus of 3.00 diopters (D) were calculated with the following formula: horizontal eye movements (mm/D) and stimulus AC/A ratio (Delta/D) = (b - a)/3. The average values of the horizontal eye movements and the stimulus AC/A ratio were 0.5 mm/D and 3.8 Delta/D, respectively. Correlation analysis showed a strong positive correlation between these two parameters (r = 0.92). Moreover, horizontal eye movements are directly proportional to the AC/A ratio measured with the gradient method. The methods used in this study allow objective recordings of accommodative convergence to be obtained in many clinical situations. Copyright 2009, SLACK Incorporated.

An efficient strongly coupled immersed boundary method for deforming bodies

NASA Astrophysics Data System (ADS)

Goza, Andres; Colonius, Tim

2016-11-01

Immersed boundary methods treat the fluid and immersed solid with separate domains. As a result, a nonlinear interface constraint must be satisfied when these methods are applied to flow-structure interaction problems. This typically results in a large nonlinear system of equations that is difficult to solve efficiently. Often, this system is solved with a block Gauss-Seidel procedure, which is easy to implement but can require many iterations to converge for small solid-to-fluid mass ratios. Alternatively, a Newton-Raphson procedure can be used to solve the nonlinear system. This typically leads to convergence in a small number of iterations for arbitrary mass ratios, but involves the use of large Jacobian matrices. We present an immersed boundary formulation that, like the Newton-Raphson approach, uses a linearization of the system to perform iterations. It therefore inherits the same favorable convergence behavior. However, we avoid large Jacobian matrices by using a block LU factorization of the linearized system. We derive our method for general deforming surfaces and perform verification on 2D test problems of flow past beams. These test problems involve large amplitude flapping and a wide range of mass ratios. This work was partially supported by the Jet Propulsion Laboratory and Air Force Office of Scientific Research.

Imaging quality evaluation method of pixel coupled electro-optical imaging system

NASA Astrophysics Data System (ADS)

He, Xu; Yuan, Li; Jin, Chunqi; Zhang, Xiaohui

2017-09-01

With advancements in high-resolution imaging optical fiber bundle fabrication technology, traditional photoelectric imaging system have become ;flexible; with greatly reduced volume and weight. However, traditional image quality evaluation models are limited by the coupling discrete sampling effect of fiber-optic image bundles and charge-coupled device (CCD) pixels. This limitation substantially complicates the design, optimization, assembly, and evaluation image quality of the coupled discrete sampling imaging system. Based on the transfer process of grayscale cosine distribution optical signal in the fiber-optic image bundle and CCD, a mathematical model of coupled modulation transfer function (coupled-MTF) is established. This model can be used as a basis for following studies on the convergence and periodically oscillating characteristics of the function. We also propose the concept of the average coupled-MTF, which is consistent with the definition of traditional MTF. Based on this concept, the relationships among core distance, core layer radius, and average coupled-MTF are investigated.

Bidirectional composition on lie groups for gradient-based image alignment.

PubMed

Mégret, Rémi; Authesserre, Jean-Baptiste; Berthoumieu, Yannick

2010-09-01

In this paper, a new formulation based on bidirectional composition on Lie groups (BCL) for parametric gradient-based image alignment is presented. Contrary to the conventional approaches, the BCL method takes advantage of the gradients of both template and current image without combining them a priori. Based on this bidirectional formulation, two methods are proposed and their relationship with state-of-the-art gradient based approaches is fully discussed. The first one, i.e., the BCL method, relies on the compositional framework to provide the minimization of the compensated error with respect to an augmented parameter vector. The second one, the projected BCL (PBCL), corresponds to a close approximation of the BCL approach. A comparative study is carried out dealing with computational complexity, convergence rate and frequence of convergence. Numerical experiments using a conventional benchmark show the performance improvement especially for asymmetric levels of noise, which is also discussed from a theoretical point of view.

Fourier-Accelerated Nodal Solvers (FANS) for homogenization problems

NASA Astrophysics Data System (ADS)

Leuschner, Matthias; Fritzen, Felix

2017-11-01

Fourier-based homogenization schemes are useful to analyze heterogeneous microstructures represented by 2D or 3D image data. These iterative schemes involve discrete periodic convolutions with global ansatz functions (mostly fundamental solutions). The convolutions are efficiently computed using the fast Fourier transform. FANS operates on nodal variables on regular grids and converges to finite element solutions. Compared to established Fourier-based methods, the number of convolutions is reduced by FANS. Additionally, fast iterations are possible by assembling the stiffness matrix. Due to the related memory requirement, the method is best suited for medium-sized problems. A comparative study involving established Fourier-based homogenization schemes is conducted for a thermal benchmark problem with a closed-form solution. Detailed technical and algorithmic descriptions are given for all methods considered in the comparison. Furthermore, many numerical examples focusing on convergence properties for both thermal and mechanical problems, including also plasticity, are presented.

Safe-trajectory optimization and tracking control in ultra-close proximity to a failed satellite

NASA Astrophysics Data System (ADS)

Zhang, Jingrui; Chu, Xiaoyu; Zhang, Yao; Hu, Quan; Zhai, Guang; Li, Yanyan

2018-03-01

This paper presents a trajectory-optimization method for a chaser spacecraft operating in ultra-close proximity to a failed satellite. Based on the combination of active and passive trajectory protection, the constraints in the optimization framework are formulated for collision avoidance and successful docking in the presence of any thruster failure. The constraints are then handled by an adaptive Gauss pseudospectral method, in which the dynamic residuals are used as the metric to determine the distribution of collocation points. A finite-time feedback control is further employed in tracking the optimized trajectory. In particular, the stability and convergence of the controller are proved. Numerical results are given to demonstrate the effectiveness of the proposed methods.

Study of Particle Rotation Effect in Gas-Solid Flows using Direct Numerical Simulation with a Lattice Boltzmann Method

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

Kwon, Kyung; Fan, Liang-Shih; Zhou, Qiang

A new and efficient direct numerical method with second-order convergence accuracy was developed for fully resolved simulations of incompressible viscous flows laden with rigid particles. The method combines the state-of-the-art immersed boundary method (IBM), the multi-direct forcing method, and the lattice Boltzmann method (LBM). First, the multi-direct forcing method is adopted in the improved IBM to better approximate the no-slip/no-penetration (ns/np) condition on the surface of particles. Second, a slight retraction of the Lagrangian grid from the surface towards the interior of particles with a fraction of the Eulerian grid spacing helps increase the convergence accuracy of the method. Anmore » over-relaxation technique in the procedure of multi-direct forcing method and the classical fourth order Runge-Kutta scheme in the coupled fluid-particle interaction were applied. The use of the classical fourth order Runge-Kutta scheme helps the overall IB-LBM achieve the second order accuracy and provides more accurate predictions of the translational and rotational motion of particles. The preexistent code with the first-order convergence rate is updated so that the updated new code can resolve the translational and rotational motion of particles with the second-order convergence rate. The updated code has been validated with several benchmark applications. The efficiency of IBM and thus the efficiency of IB-LBM were improved by reducing the number of the Lagragian markers on particles by using a new formula for the number of Lagrangian markers on particle surfaces. The immersed boundary-lattice Boltzmann method (IBLBM) has been shown to predict correctly the angular velocity of a particle. Prior to examining drag force exerted on a cluster of particles, the updated IB-LBM code along with the new formula for the number of Lagrangian markers has been further validated by solving several theoretical problems. Moreover, the unsteadiness of the drag force is examined when a fluid is accelerated from rest by a constant average pressure gradient toward a steady Stokes flow. The simulation results agree well with the theories for the short- and long-time behavior of the drag force. Flows through non-rotational and rotational spheres in simple cubic arrays and random arrays are simulated over the entire range of packing fractions, and both low and moderate particle Reynolds numbers to compare the simulated results with the literature results and develop a new drag force formula, a new lift force formula, and a new torque formula. Random arrays of solid particles in fluids are generated with Monte Carlo procedure and Zinchenko's method to avoid crystallization of solid particles over high solid volume fractions. A new drag force formula was developed with extensive simulated results to be closely applicable to real processes over the entire range of packing fractions and both low and moderate particle Reynolds numbers. The simulation results indicate that the drag force is barely affected by rotational Reynolds numbers. Drag force is basically unchanged as the angle of the rotating axis varies.« less

Transient electrophoretic motion of a charged particle through a converging-diverging microchannel: effect of direct current-dielectrophoretic force.

PubMed

Ai, Ye; Joo, Sang W; Jiang, Yingtao; Xuan, Xiangchun; Qian, Shizhi

2009-07-01

Transient electrophoretic motion of a charged particle through a converging-diverging microchannel is studied by solving the coupled system of the Navier-Stokes equations for fluid flow and the Laplace equation for electrical field with an arbitrary Lagrangian-Eulerian finite-element method. A spatially non-uniform electric field is induced in the converging-diverging section, which gives rise to a direct current dielectrophoretic (DEP) force in addition to the electrostatic force acting on the charged particle. As a sequence, the symmetry of the particle velocity and trajectory with respect to the throat is broken. We demonstrate that the predicted particle trajectory shifts due to DEP show quantitative agreements with the existing experimental data. Although converging-diverging microchannels can be used for super fast electrophoresis due to the enhancement of the local electric field, it is shown that large particles may be blocked due to the induced DEP force, which thus must be taken into account in the study of electrophoresis in microfluidic devices where non-uniform electric fields are present.

Learning from adaptive neural dynamic surface control of strict-feedback systems.

PubMed

Wang, Min; Wang, Cong

2015-06-01

Learning plays an essential role in autonomous control systems. However, how to achieve learning in the nonstationary environment for nonlinear systems is a challenging problem. In this paper, we present learning method for a class of n th-order strict-feedback systems by adaptive dynamic surface control (DSC) technology, which achieves the human-like ability of learning by doing and doing with learned knowledge. To achieve the learning, this paper first proposes stable adaptive DSC with auxiliary first-order filters, which ensures the boundedness of all the signals in the closed-loop system and the convergence of tracking errors in a finite time. With the help of DSC, the derivative of the filter output variable is used as the neural network (NN) input instead of traditional intermediate variables. As a result, the proposed adaptive DSC method reduces greatly the dimension of NN inputs, especially for high-order systems. After the stable DSC design, we decompose the stable closed-loop system into a series of linear time-varying perturbed subsystems. Using a recursive design, the recurrent property of NN input variables is easily verified since the complexity is overcome using DSC. Subsequently, the partial persistent excitation condition of the radial basis function NN is satisfied. By combining a state transformation, accurate approximations of the closed-loop system dynamics are recursively achieved in a local region along recurrent orbits. Then, the learning control method using the learned knowledge is proposed to achieve the closed-loop stability and the improved control performance. Simulation studies are performed to demonstrate the proposed scheme can not only reuse the learned knowledge to achieve the better control performance with the faster tracking convergence rate and the smaller tracking error but also greatly alleviate the computational burden because of reducing the number and complexity of NN input variables.

An improved self-adaptive ant colony algorithm based on genetic strategy for the traveling salesman problem

NASA Astrophysics Data System (ADS)

Wang, Pan; Zhang, Yi; Yan, Dong

2018-05-01

Ant Colony Algorithm (ACA) is a powerful and effective algorithm for solving the combination optimization problem. Moreover, it was successfully used in traveling salesman problem (TSP). But it is easy to prematurely converge to the non-global optimal solution and the calculation time is too long. To overcome those shortcomings, a new method is presented-An improved self-adaptive Ant Colony Algorithm based on genetic strategy. The proposed method adopts adaptive strategy to adjust the parameters dynamically. And new crossover operation and inversion operation in genetic strategy was used in this method. We also make an experiment using the well-known data in TSPLIB. The experiment results show that the performance of the proposed method is better than the basic Ant Colony Algorithm and some improved ACA in both the result and the convergence time. The numerical results obtained also show that the proposed optimization method can achieve results close to the theoretical best known solutions at present.

Prediction-based control for LTI systems with uncertain time-varying delays and partial state knowledge

NASA Astrophysics Data System (ADS)

Léchappé, V.; Moulay, E.; Plestan, F.

2018-06-01

The stability of a prediction-based controller for linear time-invariant (LTI) systems is studied in the presence of time-varying input and output delays. The uncertain delay case is treated as well as the partial state knowledge case. The reduction method is used in order to prove the convergence of the closed-loop system including the state observer, the predictor and the plant. Explicit conditions that guarantee the closed-loop stability are given, thanks to a Lyapunov-Razumikhin analysis. Simulations illustrate the theoretical results.

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

Eriksen, Janus J., E-mail: janusje@chem.au.dk; Jørgensen, Poul; Matthews, Devin A.

The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T–n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test setmore » of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T–n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T–n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.« less

Is eye damage caused by stereoscopic displays?

NASA Astrophysics Data System (ADS)

Mayer, Udo; Neumann, Markus D.; Kubbat, Wolfgang; Landau, Kurt

2000-05-01

A normal developing child will achieve emmetropia in youth and maintain it. Thereby cornea, lens and axial length of the eye grow astonishingly coordinated. In the last years research has evidenced that this coordinated growing process is a visually controlled closed loop. The mechanism has been studied particularly in animals. It was found that the growth of the axial length of the eyeball is controlled by image focus information from the retina. It was shown that maladjustment can occur by this visually-guided growth control mechanism that result in ametropia. Thereby it has been proven that e.g. short-sightedness is not only caused by heredity, but is acquired under certain visual conditions. It is shown that these conditions are similar to the conditions of viewing stereoscopic displays where the normal accommodation convergence coupling is disjoint. An evaluation is given of the potential of damaging the eyes by viewing stereoscopic displays. Concerning this, different viewing methods for stereoscopic displays are evaluated. Moreover, clues are given how the environment and display conditions shall be set and what users shall be chosen to minimize the risk of eye damages.

Towards autonomous neuroprosthetic control using Hebbian reinforcement learning.

PubMed

Mahmoudi, Babak; Pohlmeyer, Eric A; Prins, Noeline W; Geng, Shijia; Sanchez, Justin C

2013-12-01

Our goal was to design an adaptive neuroprosthetic controller that could learn the mapping from neural states to prosthetic actions and automatically adjust adaptation using only a binary evaluative feedback as a measure of desirability/undesirability of performance. Hebbian reinforcement learning (HRL) in a connectionist network was used for the design of the adaptive controller. The method combines the efficiency of supervised learning with the generality of reinforcement learning. The convergence properties of this approach were studied using both closed-loop control simulations and open-loop simulations that used primate neural data from robot-assisted reaching tasks. The HRL controller was able to perform classification and regression tasks using its episodic and sequential learning modes, respectively. In our experiments, the HRL controller quickly achieved convergence to an effective control policy, followed by robust performance. The controller also automatically stopped adapting the parameters after converging to a satisfactory control policy. Additionally, when the input neural vector was reorganized, the controller resumed adaptation to maintain performance. By estimating an evaluative feedback directly from the user, the HRL control algorithm may provide an efficient method for autonomous adaptation of neuroprosthetic systems. This method may enable the user to teach the controller the desired behavior using only a simple feedback signal.

An efficient transport solver for tokamak plasmas

DOE PAGES

Park, Jin Myung; Murakami, Masanori; St. John, H. E.; ...

2017-01-03

A simple approach to efficiently solve a coupled set of 1-D diffusion-type transport equations with a stiff transport model for tokamak plasmas is presented based on the 4th order accurate Interpolated Differential Operator scheme along with a nonlinear iteration method derived from a root-finding algorithm. Here, numerical tests using the Trapped Gyro-Landau-Fluid model show that the presented high order method provides an accurate transport solution using a small number of grid points with robust nonlinear convergence.

The calculation of steady non-linear transonic flow over finite wings with linear theory aerodynamics

NASA Technical Reports Server (NTRS)

Cunningham, A. M., Jr.

1976-01-01

The feasibility of calculating steady mean flow solutions for nonlinear transonic flow over finite wings with a linear theory aerodynamic computer program is studied. The methodology is based on independent solutions for upper and lower surface pressures that are coupled through the external flow fields. Two approaches for coupling the solutions are investigated which include the diaphragm and the edge singularity method. The final method is a combination of both where a line source along the wing leading edge is used to account for blunt nose airfoil effects; and the upper and lower surface flow fields are coupled through a diaphragm in the plane of the wing. An iterative solution is used to arrive at the nonuniform flow solution for both nonlifting and lifting cases. Final results for a swept tapered wing in subcritical flow show that the method converges in three iterations and gives excellent agreement with experiment at alpha = 0 deg and 2 deg. Recommendations are made for development of a procedure for routine application.

Damped gyroscopic effects and axial-flexural-torsional coupling using spinning finite elements for wind-turbine blades characterization

NASA Astrophysics Data System (ADS)

Velazquez, Antonio; Swartz, R. Andrew

2013-04-01

Renewable energy sources like wind are important technologies, useful to alleviate for the current fossil-fuel crisis. Capturing wind energy in a more efficient way has resulted in the emergence of more sophisticated designs of wind turbines, particularly Horizontal-Axis Wind Turbines (HAWTs). To promote efficiency, traditional finite element methods have been widely used to characterize the aerodynamics of these types of multi-body systems and improve their design. Given their aeroelastic behavior, tapered-swept blades offer the potential to optimize energy capture and decrease fatigue loads. Nevertheless, modeling special complex geometries requires huge computational efforts necessitating tradeoffs between faster computation times at lower cost, and reliability and numerical accuracy. Indeed, the computational cost and the numerical effort invested, using traditional FE methods, to reproduce dependable aerodynamics of these complex-shape beams are sometimes prohibitive. A condensed Spinning Finite Element (SFE) method scheme is presented in this study aimed to alleviate this issue by means of modeling wind-turbine rotor blades properly with tapered-swept cross-section variations of arbitrary order via Lagrangian equations. Axial-flexural-torsional coupling is carried out on axial deformation, torsion, in-plane bending and out-of-plane bending using super-convergent elements. In this study, special attention is paid for the case of damped yaw effects, expressed within the described skew-symmetric damped gyroscopic matrix. Dynamics of the model are analyzed by achieving modal analysis with complex-number eigen-frequencies. By means of mass, damped gyroscopic, and stiffness (axial-flexural-torsional coupling) matrix condensation (order reduction), numerical analysis is carried out for several prototypes with different tapered, swept, and curved variation intensities, and for a practical range of spinning velocities at different rotation angles. A convergence study for the resulting natural frequencies is performed to evaluate the dynamic collateral effects of tapered-swept blade profiles in spinning motion using this new model. Stability analysis in boundary conditions of the postulated model is achieved to test the convergence and integrity of the mathematical model. The proposed framework presumes to be particularly suitable to characterize models with complex-shape cross-sections at low computation cost.

Accelerating the spin-up of the coupled carbon and nitrogen cycle model in CLM4

DOE PAGES

Fang, Yilin; Liu, Chongxuan; Leung, Lai-Yung R.

2015-03-24

The commonly adopted biogeochemistry spin-up process in an Earth system model (ESM) is to run the model for hundreds to thousands of years subject to periodic atmospheric forcing to reach dynamic steady state of the carbon–nitrogen (CN) models. A variety of approaches have been proposed to reduce the computation time of the spin-up process. Significant improvement in computational efficiency has been made recently. However, a long simulation time is still required to reach the common convergence criteria of the coupled carbon–nitrogen model. A gradient projection method was proposed and used to further reduce the computation time after examining the trendmore » of the dominant carbon pools. The Community Land Model version 4 (CLM4) with a carbon and nitrogen component was used in this study. From point-scale simulations, we found that the method can reduce the computation time by 20–69% compared to one of the fastest approaches in the literature. We also found that the cyclic stability of total carbon for some cases differs from that of the periodic atmospheric forcing, and some cases even showed instability. Close examination showed that one case has a carbon periodicity much longer than that of the atmospheric forcing due to the annual fire disturbance that is longer than half a year. The rest was caused by the instability of water table calculation in the hydrology model of CLM4. The instability issue is resolved after we replaced the hydrology scheme in CLM4 with a flow model for variably saturated porous media.« less

Long-ranged Fermi-Pasta-Ulam systems in thermal contact: Crossover from q-statistics to Boltzmann-Gibbs statistics

NASA Astrophysics Data System (ADS)

Bagchi, Debarshee; Tsallis, Constantino

2017-04-01

The relaxation to equilibrium of two long-range-interacting Fermi-Pasta-Ulam-like models (β type) in thermal contact is numerically studied. These systems, with different sizes and energy densities, are coupled to each other by a few thermal contacts which are short-range harmonic springs. By using the kinetic definition of temperature, we compute the time evolution of temperature and energy density of the two systems. Eventually, for some time t >teq, the temperature and energy density of the coupled system equilibrate to values consistent with standard Boltzmann-Gibbs thermostatistics. The equilibration time teq depends on the system size N as teq ∼Nγ where γ ≃ 1.8. We compute the velocity distribution P (v) of the oscillators of the two systems during the relaxation process. We find that P (v) is non-Gaussian and is remarkably close to a q-Gaussian distribution for all times before thermal equilibrium is reached. During the relaxation process we observe q > 1 while close to t =teq the value of q converges to unity and P (v) approaches a Gaussian. Thus the relaxation phenomenon in long-ranged systems connected by a thermal contact can be generically described as a crossover from q-statistics to Boltzmann-Gibbs statistics.

Multigrid Strategies for Viscous Flow Solvers on Anisotropic Unstructured Meshes

NASA Technical Reports Server (NTRS)

Movriplis, Dimitri J.

1998-01-01

Unstructured multigrid techniques for relieving the stiffness associated with high-Reynolds number viscous flow simulations on extremely stretched grids are investigated. One approach consists of employing a semi-coarsening or directional-coarsening technique, based on the directions of strong coupling within the mesh, in order to construct more optimal coarse grid levels. An alternate approach is developed which employs directional implicit smoothing with regular fully coarsened multigrid levels. The directional implicit smoothing is obtained by constructing implicit lines in the unstructured mesh based on the directions of strong coupling. Both approaches yield large increases in convergence rates over the traditional explicit full-coarsening multigrid algorithm. However, maximum benefits are achieved by combining the two approaches in a coupled manner into a single algorithm. An order of magnitude increase in convergence rate over the traditional explicit full-coarsening algorithm is demonstrated, and convergence rates for high-Reynolds number viscous flows which are independent of the grid aspect ratio are obtained. Further acceleration is provided by incorporating low-Mach-number preconditioning techniques, and a Newton-GMRES strategy which employs the multigrid scheme as a preconditioner. The compounding effects of these various techniques on speed of convergence is documented through several example test cases.

Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

NASA Astrophysics Data System (ADS)

Lloyd-Williams, Jonathan; Monserrat, Bartomeu

Quantities derived from electron-phonon coupling matrix elements require a fine sampling of the vibrational Brillouin zone. Converged results are typically not obtainable using the direct method, in which a perturbation is frozen into the system and the total energy derivatives are calculated using a finite difference approach, because the size of simulation cell needed is prohibitively large. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1 /n1 ,m2 /n2 ,m3 /n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1, n2, and n3. This is accomplished by utilizing supercell matrices containing nonzero off-diagonal elements. We present the results of electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size for a range of systems, including the canonical example of diamond. We also demonstrate that the use of nondiagonal supercells reduces by over an order of magnitude the computational cost of obtaining converged vibrational densities of states and phonon dispersion curves. J.L.-W. is supported by the Engineering and Physical Sciences Research Council (EPSRC). B.M. is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. This work was supported by EPSRC Grants EP/J017639/1 and EP/K013564/1.

Online adaptive optimal control for continuous-time nonlinear systems with completely unknown dynamics

NASA Astrophysics Data System (ADS)

Lv, Yongfeng; Na, Jing; Yang, Qinmin; Wu, Xing; Guo, Yu

2016-01-01

An online adaptive optimal control is proposed for continuous-time nonlinear systems with completely unknown dynamics, which is achieved by developing a novel identifier-critic-based approximate dynamic programming algorithm with a dual neural network (NN) approximation structure. First, an adaptive NN identifier is designed to obviate the requirement of complete knowledge of system dynamics, and a critic NN is employed to approximate the optimal value function. Then, the optimal control law is computed based on the information from the identifier NN and the critic NN, so that the actor NN is not needed. In particular, a novel adaptive law design method with the parameter estimation error is proposed to online update the weights of both identifier NN and critic NN simultaneously, which converge to small neighbourhoods around their ideal values. The closed-loop system stability and the convergence to small vicinity around the optimal solution are all proved by means of the Lyapunov theory. The proposed adaptation algorithm is also improved to achieve finite-time convergence of the NN weights. Finally, simulation results are provided to exemplify the efficacy of the proposed methods.

Stochastic model of cell rearrangements in convergent extension of ascidian notochord

NASA Astrophysics Data System (ADS)

Lubkin, Sharon; Backes, Tracy; Latterman, Russell; Small, Stephen

2007-03-01

We present a discrete stochastic cell based model of convergent extension of the ascidian notochord. Our work derives from research that clarifies the coupling of invagination and convergent extension in ascidian notochord morphogenesis (Odell and Munro, 2002). We have tested the roles of cell-cell adhesion, cell-extracellular matrix adhesion, random motion, and extension of individual cells, as well as the presence or absence of various tissue types, and determined which factors are necessary and/or sufficient for convergent extension.

Role of ocular convergence in the Romberg quotient.

PubMed

Lê, Thanh-Thuan; Kapoula, Zoï

2008-04-01

The Romberg test generally shows that postural stability is better with eyes open than eyes closed; the Romberg quotient (RQ) is generally 2.5. This study examines the possible role of vergence angle on the RQ. Eighteen young (25.3+/-2.7 years) and 17 old (61.6+/-4.4 years) subjects were required to fixate a target at 40 cm or at 200 cm inducing different vergence angle (i.e. 8.6 degrees and 1.7 degrees, respectively) either with eyes open or closed. Postural stability of subjects was measured with force platform (TechnoConcept). The RQ was about 2 at 40 cm but dropped to 1 at 200 cm. In a second experiment, 15 subjects (26.7+/-5.5 years) run the Romberg test with eye movement measures (Chronos). Subjects were required to fixate a target placed at 20 cm, 40 cm, 90 cm, 200 cm or 350 cm either in light or in dark. The RQ at 20 cm and 40 cm was close to 2 and dropped to 1 at 90 cm and beyond. In parallel, the vergence angle at 20 cm and 40 cm changed significantly between light and dark, while at 90 cm and beyond it was stable (about 2 degrees both in light and dark). The distance had a significant effect on the co-variance between the RQ based on the anterior-posterior sway, and the change of vergence angle. We suggest different ways of control of posture according to the viewing distance: at near distance and in the light, the CNS uses vision coupled with oculo-motor convergence signals (efferent and afferent) leading to high RQ; at intermediate and far distances, it would use mostly internal signals (vestibular, proprioceptive, somatosensory), and similarly in the light and in the dark.

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

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

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/ormore » second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

NASA Astrophysics Data System (ADS)

Spackman, Peter R.; Karton, Amir

2015-05-01

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/Lα two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol-1. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol-1.

A 3D front tracking method on a CPU/GPU system

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

Bo, Wurigen; Grove, John

2011-01-21

We describe the method to port a sequential 3D interface tracking code to a GPU with CUDA. The interface is represented as a triangular mesh. Interface geometry properties and point propagation are performed on a GPU. Interface mesh adaptation is performed on a CPU. The convergence of the method is assessed from the test problems with given velocity fields. Performance results show overall speedups from 11 to 14 for the test problems under mesh refinement. We also briefly describe our ongoing work to couple the interface tracking method with a hydro solver.

Single-subject structural networks with closed-form rotation invariant matching mprove power in developmental studies of the cortex.

PubMed

Kandel, Benjamin M; Wang, Danny J J; Gee, James C; Avants, Brian B

2014-01-01

Although much attention has recently been focused on single-subject functional networks, using methods such as resting-state functional MRI, methods for constructing single-subject structural networks are in their infancy. Single-subject cortical networks aim to describe the self-similarity across the cortical structure, possibly signifying convergent developmental pathways. Previous methods for constructing single-subject cortical networks have used patch-based correlations and distance metrics based on curvature and thickness. We present here a method for constructing similarity-based cortical structural networks that utilizes a rotation-invariant representation of structure. The resulting graph metrics are closely linked to age and indicate an increasing degree of closeness throughout development in nearly all brain regions, perhaps corresponding to a more regular structure as the brain matures. The derived graph metrics demonstrate a four-fold increase in power for detecting age as compared to cortical thickness. This proof of concept study indicates that the proposed metric may be useful in identifying biologically relevant cortical patterns.

Variational Methods in Sensitivity Analysis and Optimization for Aerodynamic Applications

NASA Technical Reports Server (NTRS)

Ibrahim, A. H.; Hou, G. J.-W.; Tiwari, S. N. (Principal Investigator)

1996-01-01

Variational methods (VM) sensitivity analysis, which is the continuous alternative to the discrete sensitivity analysis, is employed to derive the costate (adjoint) equations, the transversality conditions, and the functional sensitivity derivatives. In the derivation of the sensitivity equations, the variational methods use the generalized calculus of variations, in which the variable boundary is considered as the design function. The converged solution of the state equations together with the converged solution of the costate equations are integrated along the domain boundary to uniquely determine the functional sensitivity derivatives with respect to the design function. The determination of the sensitivity derivatives of the performance index or functional entails the coupled solutions of the state and costate equations. As the stable and converged numerical solution of the costate equations with their boundary conditions are a priori unknown, numerical stability analysis is performed on both the state and costate equations. Thereafter, based on the amplification factors obtained by solving the generalized eigenvalue equations, the stability behavior of the costate equations is discussed and compared with the state (Euler) equations. The stability analysis of the costate equations suggests that the converged and stable solution of the costate equation is possible only if the computational domain of the costate equations is transformed to take into account the reverse flow nature of the costate equations. The application of the variational methods to aerodynamic shape optimization problems is demonstrated for internal flow problems at supersonic Mach number range. The study shows, that while maintaining the accuracy of the functional sensitivity derivatives within the reasonable range for engineering prediction purposes, the variational methods show a substantial gain in computational efficiency, i.e., computer time and memory, when compared with the finite difference sensitivity analysis.

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

NASA Technical Reports Server (NTRS)

Ito, K.; Teglas, R.

1984-01-01

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

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

NASA Technical Reports Server (NTRS)

Ito, Kazufumi; Teglas, Russell

1987-01-01

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

Adaptive neural control of MIMO nonlinear systems with a block-triangular pure-feedback control structure.

PubMed

Chen, Zhenfeng; Ge, Shuzhi Sam; Zhang, Yun; Li, Yanan

2014-11-01

This paper presents adaptive neural tracking control for a class of uncertain multiinput-multioutput (MIMO) nonlinear systems in block-triangular form. All subsystems within these MIMO nonlinear systems are of completely nonaffine pure-feedback form and allowed to have different orders. To deal with the nonaffine appearance of the control variables, the mean value theorem is employed to transform the systems into a block-triangular strict-feedback form with control coefficients being couplings among various inputs and outputs. A systematic procedure is proposed for the design of a new singularity-free adaptive neural tracking control strategy. Such a design procedure can remove the couplings among subsystems and hence avoids the possible circular control construction problem. As a consequence, all the signals in the closed-loop system are guaranteed to be semiglobally uniformly ultimately bounded. Moreover, the outputs of the systems are ensured to converge to a small neighborhood of the desired trajectories. Simulation studies verify the theoretical findings revealed in this paper.

A globally convergent and closed analytical solution of the Blasius equation with beneficial applications

NASA Astrophysics Data System (ADS)

Zheng, Jun; Han, Xinyue; Wang, ZhenTao; Li, Changfeng; Zhang, Jiazhong

2017-06-01

For about a century, people have been trying to seek for a globally convergent and closed analytical solution (CAS) of the Blasius Equation (BE). In this paper, we proposed a formally satisfied solution which could be parametrically expressed by two power series. Some analytical results of the laminar boundary layer of a flat plate, that were not analytically given in former studies, e.g. the thickness of the boundary layer and higher order derivatives, could be obtained based on the solution. Besides, the heat transfer in the laminar boundary layer of a flat plate with constant temperature could also be analytically formulated. Especially, the solution of the singular situation with Prandtl number Pr=0, which seems impossible to be analyzed in prior studies, could be given analytically. The method for finding the CAS of Blasius equation was also utilized in the problem of the boundary layer regulation through wall injection and slip velocity on the wall surface.

3D hierarchical interface-enriched finite element method: Implementation and applications

NASA Astrophysics Data System (ADS)

Soghrati, Soheil; Ahmadian, Hossein

2015-10-01

A hierarchical interface-enriched finite element method (HIFEM) is proposed for the mesh-independent treatment of 3D problems with intricate morphologies. The HIFEM implements a recursive algorithm for creating enrichment functions that capture gradient discontinuities in nonconforming finite elements cut by arbitrary number and configuration of materials interfaces. The method enables the mesh-independent simulation of multiphase problems with materials interfaces that are in close proximity or contact while providing a straightforward general approach for evaluating the enrichments. In this manuscript, we present a detailed discussion on the implementation issues and required computational geometry considerations associated with the HIFEM approximation of thermal and mechanical responses of 3D problems. A convergence study is provided to investigate the accuracy and convergence rate of the HIFEM and compare them with standard FEM benchmark solutions. We will also demonstrate the application of this mesh-independent method for simulating the thermal and mechanical responses of two composite materials systems with complex microstructures.

Analytical study of STOL Aircraft in ground effect. Part 1: Nonplanar, nonlinear wing/jet lifting surface method

NASA Technical Reports Server (NTRS)

Shollenberger, C. A.; Smyth, D. N.

1978-01-01

A nonlinear, nonplanar three dimensional jet flap analysis, applicable to the ground effect problem, is presented. Lifting surface methodology is developed for a wing with arbitrary planform operating in an inviscid and incompressible fluid. The classical, infintely thin jet flap model is employed to simulate power induced effects. An iterative solution procedure is applied within the analysis to successively approximate the jet shape until a converged solution is obtained which closely satisfies jet and wing boundary conditions. Solution characteristics of the method are discussed and example results are presented for unpowered, basic powered and complex powered configurations. Comparisons between predictions of the present method and experimental measurements indicate that the improvement of the jet with the ground plane is important in the analyses of powered lift systems operating in ground proximity. Further development of the method is suggested in the areas of improved solution convergence, more realistic modeling of jet impingement and calculation efficiency enhancements.

A new parametric method to smooth time-series data of metabolites in metabolic networks.

PubMed

Miyawaki, Atsuko; Sriyudthsak, Kansuporn; Hirai, Masami Yokota; Shiraishi, Fumihide

2016-12-01

Mathematical modeling of large-scale metabolic networks usually requires smoothing of metabolite time-series data to account for measurement or biological errors. Accordingly, the accuracy of smoothing curves strongly affects the subsequent estimation of model parameters. Here, an efficient parametric method is proposed for smoothing metabolite time-series data, and its performance is evaluated. To simplify parameter estimation, the method uses S-system-type equations with simple power law-type efflux terms. Iterative calculation using this method was found to readily converge, because parameters are estimated stepwise. Importantly, smoothing curves are determined so that metabolite concentrations satisfy mass balances. Furthermore, the slopes of smoothing curves are useful in estimating parameters, because they are probably close to their true behaviors regardless of errors that may be present in the actual data. Finally, calculations for each differential equation were found to converge in much less than one second if initial parameters are set at appropriate (guessed) values. Copyright © 2016 Elsevier Inc. All rights reserved.

Ensemble-Based Parameter Estimation in a Coupled GCM Using the Adaptive Spatial Average Method

DOE PAGES

Liu, Y.; Liu, Z.; Zhang, S.; ...

2014-05-29

Ensemble-based parameter estimation for a climate model is emerging as an important topic in climate research. And for a complex system such as a coupled ocean–atmosphere general circulation model, the sensitivity and response of a model variable to a model parameter could vary spatially and temporally. An adaptive spatial average (ASA) algorithm is proposed to increase the efficiency of parameter estimation. Refined from a previous spatial average method, the ASA uses the ensemble spread as the criterion for selecting “good” values from the spatially varying posterior estimated parameter values; these good values are then averaged to give the final globalmore » uniform posterior parameter. In comparison with existing methods, the ASA parameter estimation has a superior performance: faster convergence and enhanced signal-to-noise ratio.« less

1D-3D coupling for hydraulic system transient simulations

NASA Astrophysics Data System (ADS)

Wang, Chao; Nilsson, Håkan; Yang, Jiandong; Petit, Olivier

2017-01-01

This work describes a coupling between the 1D method of characteristics (MOC) and the 3D finite volume method of computational fluid dynamics (CFD). The coupling method is applied to compressible flow in hydraulic systems. The MOC code is implemented as a set of boundary conditions in the OpenFOAM open source CFD software. The coupling is realized by two linear equations originating from the characteristics equation and the Riemann constant equation, respectively. The coupling method is validated using three simple water hammer cases and several coupling configurations. The accuracy and robustness are investigated with respect to the mesh size ratio across the interface, and 3D flow features close to the interface. The method is finally applied to the transient flow caused by the closing and opening of a knife valve (gate) in a pipe, where the flow is driven by the difference in free surface elevation between two tanks. A small region surrounding the moving gate is resolved by CFD, using a dynamic mesh library, while the rest of the system is modeled by MOC. Minor losses are included in the 1D region, corresponding to the contraction of the flow from the upstream tank into the pipe, a separate stationary flow regulation valve, and a pipe bend. The results are validated with experimental data. A 1D solution is provided for comparison, using the static gate characteristics obtained from steady-state CFD simulations.

Effective convergence of the two-particle irreducible 1/N expansion for nonequilibrium quantum fields

NASA Astrophysics Data System (ADS)

Aarts, Gert; Laurie, Nathan; Tranberg, Anders

2008-12-01

The 1/N expansion of the two-particle irreducible effective action offers a powerful approach to study quantum field dynamics far from equilibrium. We investigate the effective convergence of the 1/N expansion in the O(N) model by comparing results obtained numerically in 1+1 dimensions at leading, next-to-leading and next-to-next-to-leading order in 1/N as well as in the weak coupling limit. A comparison in classical statistical field theory, where exact numerical results are available, is made as well. We focus on early-time dynamics and quasiparticle properties far from equilibrium and observe rapid effective convergence already for moderate values of 1/N or the coupling.

Do convergent developmental mechanisms underlie convergent phenotypes?

NASA Technical Reports Server (NTRS)

Wray, Gregory A.

2002-01-01

Convergence is a pervasive evolutionary process, affecting many aspects of phenotype and even genotype. Relatively little is known about convergence in developmental processes, however, nor about the degree to which convergence in development underlies convergence in anatomy. A switch in the ecology of sea urchins from feeding to nonfeeding larvae illustrates how convergence in development can be associated with convergence in anatomy. Comparisons to more distantly related taxa, however, suggest that this association may be limited to relatively close phylogenetic comparisons. Similarities in gene expression during development provide another window into the association between convergence in developmental processes and convergence in anatomy. Several well-studied transcription factors exhibit likely cases of convergent gene expression in distantly related animal phyla. Convergence in regulatory gene expression domains is probably more common than generally acknowledged, and can arise for several different reasons. Copyright 2002 S. Karger AG, Basel.

Exact Open Quantum System Dynamics Using the Hierarchy of Pure States (HOPS).

PubMed

Hartmann, Richard; Strunz, Walter T

2017-12-12

We show that the general and numerically exact Hierarchy of Pure States method (HOPS) is very well applicable to calculate the reduced dynamics of an open quantum system. In particular, we focus on environments with a sub-Ohmic spectral density (SD) resulting in an algebraic decay of the bath correlation function (BCF). The universal applicability of HOPS, reaching from weak to strong coupling for zero and nonzero temperature, is demonstrated by solving the spin-boson model for which we find perfect agreement with other methods, each one suitable for a special regime of parameters. The challenges arising in the strong coupling regime are not only reflected in the computational effort needed for the HOPS method to converge but also in the necessity for an importance sampling mechanism, accounted for by the nonlinear variant of HOPS. In order to include nonzero-temperature effects in the strong coupling regime we found that it is highly favorable for the HOPS method to use the zero-temperature BCF and include temperature via a stochastic Hermitian contribution to the system Hamiltonian.

Assessing Extratropical Influence on Tropical Climatology and Variability with Regional Coupled Data Assimilation

NASA Astrophysics Data System (ADS)

Lu, F.; Liu, Z.; Liu, Y.; Zhang, S.; Jacob, R. L.

2017-12-01

The Regional Coupled Data Assimilation (RCDA) method is introduced as a tool to study coupled climate dynamics and teleconnections. The RCDA method is built on an ensemble-based coupled data assimilation (CDA) system in a coupled general circulation model (CGCM). The RCDA method limits the data assimilation to the desired model components (e.g. atmosphere) and regions (e.g. the extratropics), and studies the ensemble-mean model response (e.g. tropical response to "observed" extratropical atmospheric variability). When applied to the extratropical influence on tropical climate, the RCDA method has shown some unique advantages, namely the combination of a fully coupled model, real-world observations and an ensemble approach. Tropical variability (e.g. El Niño-Southern Oscillation or ENSO) and climatology (e.g. asymmetric Inter-Tropical Convergence Zone or ITCZ) were initially thought to be determined mostly by local forcing and ocean-atmosphere interaction in the tropics. Since late 20th century, numerous studies have showed that extratropical forcing could affect, or even largely determine some aspects of the tropical climate. Due to the coupled nature of the climate system, however, the challenge of determining and further quantifying the causality of extratropical forcing on the tropical climate remains. Using the RCDA method, we have demonstrated significant control of extratropical atmospheric forcing on ENSO variability in a CGCM, both with model-generated and real-world observation datasets. The RCDA method has also shown robust extratropical impact on the tropical double-ITCZ bias in a CGCM. The RCDA method has provided the first systematic and quantitative assessment of extratropical influence on tropical climatology and variability by incorporating real world observations in a CGCM.

Thick-skinned tectonics closing the Rifian Corridor

NASA Astrophysics Data System (ADS)

Capella, Walter; Matenco, Liviu; Dmitrieva, Evelina; Roest, Wilmer M. J.; Hessels, Suzanne; Hssain, Mohamed; Chakor-Alami, Abdelwahid; Sierro, Francisco J.; Krijgsman, Wout

2017-07-01

Tectonic processes in the Gibraltar region are associated with Africa-Iberia convergence and the formation of the Betic-Rif orogenic system. The Late Miocene shortening recorded in the Rif orogen resulted in gradual shallowing and eventual closure of the Rifian Corridor, a narrow marine gateway connecting the Atlantic Ocean with the Mediterranean Sea. This closure is associated with paleoenvironmental changes that ultimately led to the Mediterranean Messinian Salinity Crisis. Here we present a structural analysis based on a combination of field kinematic data and interpretation of reflection seismic lines acquired for petroleum exploration to understand the deformational phases associated with the closure of the Rifian Corridor. We show the succession of three Late Miocene to present day events, an initial thin-skinned nappe thrusting, followed by regional subsidence and continued by thick-skinned contraction. The transition from in sequence thin-skinned tectonics during subduction to thick-skinned contraction during continental collision resulted in significant acceleration of tectonic uplift and associated exhumation. This is related to a change in the regional deformation linked to plate convergence, but possibly also coupled with deep lithospheric or dynamic topography processes. Such a mechanism is also common for other Mediterranean orogens during late stages of slab retreat, where accelerated tectonics resulted in rapid sedimentation and associated basins evolution. We conclude that the thick-skinned contraction in the Rif orogeny initiated in the late Tortonian, has created a cumulative uplift in the order of 1 km, and provided high enough uplift rates to close the Rifian Corridor.

Tectonic environments of South American porphyry copper magmatism through time revealed by spatiotemporal data mining

NASA Astrophysics Data System (ADS)

Butterworth, N.; Steinberg, D.; Müller, R. D.; Williams, S.; Merdith, A. S.; Hardy, S.

2016-12-01

Porphyry ore deposits are known to be associated with arc magmatism on the overriding plate at subduction zones. While general mechanisms for driving magmatism are well established, specific subduction-related parameters linking episodes of ore deposit formation to specific tectonic environments have only been qualitatively inferred and have not been formally tested. We develop a four-dimensional approach to reconstruct age-dated ore deposits, with the aim of isolating the tectonomagmatic parameters leading to the formation of copper deposits during subduction. We use a plate tectonic model with continuously closing plate boundaries, combined with reconstructions of the spatiotemporal distribution of the ocean floor, including subducted portions of the Nazca/Farallon plates. The models compute convergence rates and directions, as well as the age of the downgoing plate through time. To identify and quantify tectonic parameters that are robust predictors of Andean porphyry copper magmatism and ore deposit formation, we test two alternative supervised machine learning methods; the "random forest" (RF) ensemble and "support vector machines" (SVM). We find that a combination of rapid convergence rates ( 100 km/Myr), subduction obliquity of 15°, a subducting plate age between 25-70 Myr old, and a location far from the subducting trench boundary (>2000 km) represents favorable conditions for porphyry magmatism and related ore deposits to occur. These parameters are linked to the availability of oceanic sediments, the changing small-scale convection around the subduction zone, and the availability of the partial melt in the mantle wedge. When coupled, these parameters could influence the genesis and exhumation of porphyry copper deposits.

Multigrid techniques for nonlinear eigenvalue probems: Solutions of a nonlinear Schroedinger eigenvalue problem in 2D and 3D

NASA Technical Reports Server (NTRS)

Costiner, Sorin; Taasan, Shlomo

1994-01-01

This paper presents multigrid (MG) techniques for nonlinear eigenvalue problems (EP) and emphasizes an MG algorithm for a nonlinear Schrodinger EP. The algorithm overcomes the mentioned difficulties combining the following techniques: an MG projection coupled with backrotations for separation of solutions and treatment of difficulties related to clusters of close and equal eigenvalues; MG subspace continuation techniques for treatment of the nonlinearity; an MG simultaneous treatment of the eigenvectors at the same time with the nonlinearity and with the global constraints. The simultaneous MG techniques reduce the large number of self consistent iterations to only a few or one MG simultaneous iteration and keep the solutions in a right neighborhood where the algorithm converges fast.

Absolute cascade-free cross-sections for the 2S to 2P transition in Zn(+) using electron-energy-loss and merged-beams methods

NASA Technical Reports Server (NTRS)

Smith, Steven J.; Man, K.-F.; Chutjian, A.; Mawhorter, R. J.; Williams, I. D.

1991-01-01

Absolute cascade-free excitation cross-sections in an ion have been measured for the resonance 2S to 2P transition in Zn(+) using electron-energy-loss and merged electron-ion beams methods. Measurements were carried out at electron energies of below threshold to 6 times threshold. Comparisons are made with 2-, 5-, and 15-state close-coupling and distorted-wave theories. There is good agreement between experiment and the 15-state close-coupling cross-sections over the energy range of the calculations.

Data Analysis and Non-local Parametrization Strategies for Organized Atmospheric Convection

NASA Astrophysics Data System (ADS)

Brenowitz, Noah D.

The intrinsically multiscale nature of moist convective processes in the atmosphere complicates scientific understanding, and, as a result, current coarse-resolution climate models poorly represent convective variability in the tropics. This dissertation addresses this problem by 1) studying new cumulus convective closures in a pair of idealized models for tropical moist convection, and 2) developing innovative strategies for analyzing high-resolution numerical simulations of organized convection. The first two chapters of this dissertation revisit a historical controversy about the use of convective closures based on the large-scale wind field or moisture convergence. In the first chapter, a simple coarse resolution stochastic model for convective inhibition is designed which includes the non-local effects of wind-convergence on convective activity. This model is designed to replicate the convective dynamics of a typical coarse-resolution climate prediction model. The non-local convergence coupling is motivated by the phenomena of gregarious convection, whereby mesoscale convective systems emit gravity waves which can promote convection at a distant locations. Linearized analysis and nonlinear simulations show that this convergence coupling allows for increased interaction between cumulus convection and the large-scale circulation, but does not suffer from the deleterious behavior of traditional moisture-convergence closures. In the second chapter, the non-local convergence coupling idea is extended to an idealized stochastic multicloud model. This model allows for stochastic transitions between three distinct cloud types, and non-local convergence coupling is most beneficial when applied to the transition from shallow to deep convection. This is consistent with recent observational and numerical modeling evidence, and there is a growing body of work highlighting the importance of this transition in tropical meteorology. In a series of idealized Walker cell simulations, convergence coupling enhances the persistence of Kelvin wave analogs in dry regions of the domain while leaving the dynamics in moist regions largely unaltered. The final chapter of this dissertation presents a technique for analyzing the variability of a direct numerical simulation of Rayleigh-Benard convection at large aspect ratio, which is a basic prototype of convective organization. High resolution numerical models are an invaluable tool for studying atmospheric dynamics, but modern data analysis techniques struggle with the extreme size of the model outputs and the trivial symmetries of the underlying dynamical systems (e.g. shift-invariance). A new data analysis approach which is invariant to spatial symmetries is derived by combining a quasi-Lagrangian description of the data, time-lagged embedding, and manifold learning techniques. The quasi-Lagrangian description is obtained by a straightforward isothermal binning procedure, which compresses the data in a dynamically-aware fashion. A small number of orthogonal modes returned by this algorithm are able to explain the highly intermittent dynamics of the bulk heat transfer, as quantified by the Nusselt Number.

Closing the Certification Gaps in Adaptive Flight Control Software

NASA Technical Reports Server (NTRS)

Jacklin, Stephen A.

2008-01-01

Over the last five decades, extensive research has been performed to design and develop adaptive control systems for aerospace systems and other applications where the capability to change controller behavior at different operating conditions is highly desirable. Although adaptive flight control has been partially implemented through the use of gain-scheduled control, truly adaptive control systems using learning algorithms and on-line system identification methods have not seen commercial deployment. The reason is that the certification process for adaptive flight control software for use in national air space has not yet been decided. The purpose of this paper is to examine the gaps between the state-of-the-art methodologies used to certify conventional (i.e., non-adaptive) flight control system software and what will likely to be needed to satisfy FAA airworthiness requirements. These gaps include the lack of a certification plan or process guide, the need to develop verification and validation tools and methodologies to analyze adaptive controller stability and convergence, as well as the development of metrics to evaluate adaptive controller performance at off-nominal flight conditions. This paper presents the major certification gap areas, a description of the current state of the verification methodologies, and what further research efforts will likely be needed to close the gaps remaining in current certification practices. It is envisioned that closing the gap will require certain advances in simulation methods, comprehensive methods to determine learning algorithm stability and convergence rates, the development of performance metrics for adaptive controllers, the application of formal software assurance methods, the application of on-line software monitoring tools for adaptive controller health assessment, and the development of a certification case for adaptive system safety of flight.

Robust and efficient pharmacokinetic parameter non-linear least squares estimation for dynamic contrast enhanced MRI of the prostate.

PubMed

Kargar, Soudabeh; Borisch, Eric A; Froemming, Adam T; Kawashima, Akira; Mynderse, Lance A; Stinson, Eric G; Trzasko, Joshua D; Riederer, Stephen J

2018-05-01

To describe an efficient numerical optimization technique using non-linear least squares to estimate perfusion parameters for the Tofts and extended Tofts models from dynamic contrast enhanced (DCE) MRI data and apply the technique to prostate cancer. Parameters were estimated by fitting the two Tofts-based perfusion models to the acquired data via non-linear least squares. We apply Variable Projection (VP) to convert the fitting problem from a multi-dimensional to a one-dimensional line search to improve computational efficiency and robustness. Using simulation and DCE-MRI studies in twenty patients with suspected prostate cancer, the VP-based solver was compared against the traditional Levenberg-Marquardt (LM) strategy for accuracy, noise amplification, robustness to converge, and computation time. The simulation demonstrated that VP and LM were both accurate in that the medians closely matched assumed values across typical signal to noise ratio (SNR) levels for both Tofts models. VP and LM showed similar noise sensitivity. Studies using the patient data showed that the VP method reliably converged and matched results from LM with approximate 3× and 2× reductions in computation time for the standard (two-parameter) and extended (three-parameter) Tofts models. While LM failed to converge in 14% of the patient data, VP converged in the ideal 100%. The VP-based method for non-linear least squares estimation of perfusion parameters for prostate MRI is equivalent in accuracy and robustness to noise, while being more reliably (100%) convergent and computationally about 3× (TM) and 2× (ETM) faster than the LM-based method. Copyright © 2017 Elsevier Inc. All rights reserved.

Fast convergent frequency-domain MIMO equalizer for few-mode fiber communication systems

NASA Astrophysics Data System (ADS)

He, Xuan; Weng, Yi; Wang, Junyi; Pan, Z.

2018-02-01

Space division multiplexing using few-mode fibers has been extensively explored to sustain the continuous traffic growth. In few-mode fiber optical systems, both spatial and polarization modes are exploited to transmit parallel channels, thus increasing the overall capacity. However, signals on spatial channels inevitably suffer from the intrinsic inter-modal coupling and large accumulated differential mode group delay (DMGD), which causes spatial modes de-multiplex even harder. Many research articles have demonstrated that frequency domain adaptive multi-input multi-output (MIMO) equalizer can effectively compensate the DMGD and demultiplex the spatial channels with digital signal processing (DSP). However, the large accumulated DMGD usually requires a large number of training blocks for the initial convergence of adaptive MIMO equalizers, which will decrease the overall system efficiency and even degrade the equalizer performance in fast-changing optical channels. Least mean square (LMS) algorithm is always used in MIMO equalization to dynamically demultiplex the spatial signals. We have proposed to use signal power spectral density (PSD) dependent method and noise PSD directed method to improve the convergence speed of adaptive frequency domain LMS algorithm. We also proposed frequency domain recursive least square (RLS) algorithm to further increase the convergence speed of MIMO equalizer at cost of greater hardware complexity. In this paper, we will compare the hardware complexity and convergence speed of signal PSD dependent and noise power directed algorithms against the conventional frequency domain LMS algorithm. In our numerical study of a three-mode 112 Gbit/s PDM-QPSK optical system with 3000 km transmission, the noise PSD directed and signal PSD dependent methods could improve the convergence speed by 48.3% and 36.1% respectively, at cost of 17.2% and 10.7% higher hardware complexity. We will also compare the frequency domain RLS algorithm against conventional frequency domain LMS algorithm. Our numerical study shows that, in a three-mode 224 Gbit/s PDM-16-QAM system with 3000 km transmission, the RLS algorithm could improve the convergence speed by 53.7% over conventional frequency domain LMS algorithm.

Vibro-acoustic modeling and analysis of a coupled acoustic system comprising a partially opened cavity coupled with a flexible plate

NASA Astrophysics Data System (ADS)

Shi, Shuangxia; Su, Zhu; Jin, Guoyong; Liu, Zhigang

2018-01-01

This paper is concerned with the modeling and solution method of a three-dimensional (3D) coupled acoustic system comprising a partially opened cavity coupled with a flexible plate and an exterior field of semi-infinite size, which is ubiquitously encountered in architectural acoustics and is a reasonable representation of many engineering occasions. A general solution method is presented to predict the dynamic behaviors of the three-dimensional (3D) acoustic coupled system, in which the displacement of the plate and the sound pressure in the cavity are respectively constructed in the form of the two-dimensional and three-dimensional modified Fourier series with several auxiliary functions introduced to ensure the uniform convergence of the solution over the entire solution domain. The effect of the opening is taken into account via the work done by the sound pressure acting at the coupling aperture that is contributed from the vibration of particles on the acoustic coupling interface and on the structural-acoustic coupling interface. Both the acoustic coupling between finite cavity and exterior field and the structural-acoustic coupling between flexible plate and interior acoustic field are considered in the vibro-acoustic modeling of the three-dimensional acoustic coupled acoustic system. The dynamic responses of the coupled structural-acoustic system are obtained using the Rayleigh-Ritz procedure based on the energy expressions for the coupled system. The accuracy and effectiveness of the proposed method are validated through numerical examples and comparison with results obtained by the boundary element analysis. Furthermore, the influence of the opening and the cavity volume on the acoustic behaviors of opened cavity system is studied.

Synthesis of 1D Bragg gratings by a layer-aggregation method.

PubMed

Capmany, José; Muriel, Miguel A; Sales, Salvador

2007-08-15

We present what we believe to be a novel method for the synthesis of complex 1D (fiber and waveguide) Bragg gratings, which is based on an impedance reconstruction layer aggregation technique. The main advantage brought by the method is the possibility of synthesizing structures containing defects or discontinuities of the size of the local period, a feature that is not possible with prior reported methods. In addition, this enhanced spatial resolution allows the synthesis of very strong fiber Bragg grating devices providing convergent solutions. The method directly renders the refractive index profile n(z) as it does not rely on the coupled-mode theory.

Coupled variational formulations of linear elasticity and the DPG methodology

NASA Astrophysics Data System (ADS)

Fuentes, Federico; Keith, Brendan; Demkowicz, Leszek; Le Tallec, Patrick

2017-11-01

This article presents a general approach akin to domain-decomposition methods to solve a single linear PDE, but where each subdomain of a partitioned domain is associated to a distinct variational formulation coming from a mutually well-posed family of broken variational formulations of the original PDE. It can be exploited to solve challenging problems in a variety of physical scenarios where stability or a particular mode of convergence is desired in a part of the domain. The linear elasticity equations are solved in this work, but the approach can be applied to other equations as well. The broken variational formulations, which are essentially extensions of more standard formulations, are characterized by the presence of mesh-dependent broken test spaces and interface trial variables at the boundaries of the elements of the mesh. This allows necessary information to be naturally transmitted between adjacent subdomains, resulting in coupled variational formulations which are then proved to be globally well-posed. They are solved numerically using the DPG methodology, which is especially crafted to produce stable discretizations of broken formulations. Finally, expected convergence rates are verified in two different and illustrative examples.

Superiorization with level control

NASA Astrophysics Data System (ADS)

Cegielski, Andrzej; Al-Musallam, Fadhel

2017-04-01

The convex feasibility problem is to find a common point of a finite family of closed convex subsets. In many applications one requires something more, namely finding a common point of closed convex subsets which minimizes a continuous convex function. The latter requirement leads to an application of the superiorization methodology which is actually settled between methods for convex feasibility problem and the convex constrained minimization. Inspired by the superiorization idea we introduce a method which sequentially applies a long-step algorithm for a sequence of convex feasibility problems; the method employs quasi-nonexpansive operators as well as subgradient projections with level control and does not require evaluation of the metric projection. We replace a perturbation of the iterations (applied in the superiorization methodology) by a perturbation of the current level in minimizing the objective function. We consider the method in the Euclidean space in order to guarantee the strong convergence, although the method is well defined in a Hilbert space.

An open-closed-loop iterative learning control approach for nonlinear switched systems with application to freeway traffic control

NASA Astrophysics Data System (ADS)

Sun, Shu-Ting; Li, Xiao-Dong; Zhong, Ren-Xin

2017-10-01

For nonlinear switched discrete-time systems with input constraints, this paper presents an open-closed-loop iterative learning control (ILC) approach, which includes a feedforward ILC part and a feedback control part. Under a given switching rule, the mathematical induction is used to prove the convergence of ILC tracking error in each subsystem. It is demonstrated that the convergence of ILC tracking error is dependent on the feedforward control gain, but the feedback control can speed up the convergence process of ILC by a suitable selection of feedback control gain. A switched freeway traffic system is used to illustrate the effectiveness of the proposed ILC law.

Natural Vibration Analysis of Clamped Rectangular Orthotropic Plates

NASA Astrophysics Data System (ADS)

dalaei, m.; kerr, a. d.

The natural vibrations of clamped rectangular orthotropic plates are analyzed using the extended Kantorovich method. The developed iterative scheme converges very rapidly to the final result. The obtained natural frequencies are evaluated for a square plate made of Kevlar 49 Epoxy and the obtained results are compared with those published by Kanazawa and Kawai, and by Leissa. The agreement was found to be very close. As there are no exact analytical solutions for clamped rectangular plates, the generated closed form expression for the natural modes, and the corresponding natural frequencies, are very suitable for use in engineering analyses.

Hydrodynamics beyond Navier-Stokes: exact solution to the lattice Boltzmann hierarchy.

PubMed

Ansumali, S; Karlin, I V; Arcidiacono, S; Abbas, A; Prasianakis, N I

2007-03-23

The exact solution to the hierarchy of nonlinear lattice Boltzmann (LB) kinetic equations in the stationary planar Couette flow is found at nonvanishing Knudsen numbers. A new method of solving LB kinetic equations which combines the method of moments with boundary conditions for populations enables us to derive closed-form solutions for all higher-order moments. A convergence of results suggests that the LB hierarchy with larger velocity sets is the novel way to approximate kinetic theory.

Heat and Mass Transfer in an L Shaped Porous Medium

NASA Astrophysics Data System (ADS)

Salman Ahmed, N. J.; Azeem; Yunus Khan, T. M.

2017-08-01

This article is an extension to the heat transfer in L-shaped porous medium by including the mass diffusion. The heat and mass transfer in the porous domain is represented by three coupled partial differential equations representing the fluid movement, energy transport and mass transport. The equations are converted into algebraic form of equations by the application of finite element method that can be conveniently solved by matrix method. An iterative approach is adopted to solve the coupled equations by setting suitable convergence criterion. The results are discussed in terms of heat transfer characteristics influenced by physical parameters such as buoyancy ratio, Lewis number, Rayleigh number etc. It is found that these physical parameters have significant effect on heat and mass transfer behavior of L-shaped porous medium.

Closed Loop System Identification with Genetic Algorithms

NASA Technical Reports Server (NTRS)

Whorton, Mark S.

2004-01-01

High performance control design for a flexible space structure is challenging since high fidelity plant models are di.cult to obtain a priori. Uncertainty in the control design models typically require a very robust, low performance control design which must be tuned on-orbit to achieve the required performance. Closed loop system identi.cation is often required to obtain a multivariable open loop plant model based on closed-loop response data. In order to provide an accurate initial plant model to guarantee convergence for standard local optimization methods, this paper presents a global parameter optimization method using genetic algorithms. A minimal representation of the state space dynamics is employed to mitigate the non-uniqueness and over-parameterization of general state space realizations. This control-relevant system identi.cation procedure stresses the joint nature of the system identi.cation and control design problem by seeking to obtain a model that minimizes the di.erence between the predicted and actual closed-loop performance.

Cyclic steady states in diffusion-induced plasticity with applications to lithium-ion batteries

NASA Astrophysics Data System (ADS)

Peigney, Michaël

2018-02-01

Electrode materials in lithium-ion batteries offer an example of medium in which stress and plastic flow are generated by the diffusion of guest atoms. In such a medium, deformation and diffusion are strongly coupled processes. For designing electrodes with improved lifetime and electro-mechanical efficiency, it is crucial to understand how plasticity and diffusion evolve over consecutive charging-recharging cycles. With such questions in mind, this paper provides general results for the large-time behavior of media coupling plasticity with diffusion when submitted to cyclic chemo-mechanical loadings. Under suitable assumptions, we show that the stress, the plastic strain rate, the chemical potential and the flux of guest atoms converge to a cyclic steady state which is largely independent of the initial state. A special emphasis is laid on the special case of elastic shakedown, which corresponds to the situation where the plastic strain stops evolving after a sufficiently large number of cycles. Elastic shakedown is expected to be beneficial for the fatigue behavior and - in the case of lithium-ion batteries - for the electro-chemical efficiency. We provide a characterization of the chemo-mechanical loadings for which elastic shakedown occurs. Building on that characterization, we suggest a general method for designing structures in such fashion that they operate in the elastic shakedown regime, whatever the initial state is. An attractive feature of the proposed method is that incremental analysis of the fully coupled plasticity-diffusion problem is avoided. The results obtained are applied to the model problem of a battery electrode cylinder particle under cyclic charging. Closed-form expressions are obtained for the set of charging rates and charging amplitudes for which elastic shakedown occurs, as well as for the corresponding cyclic steady states of stress, lithium concentration and chemical potential. Some results for a spherical particle are also presented.

Monte Carlo criticality source convergence in a loosely coupled fuel storage system.

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

Blomquist, R. N.; Gelbard, E. M.

2003-06-10

The fission source convergence of a very loosely coupled array of 36 fuel subassemblies with slightly non-symmetric reflection is studied. The fission source converges very slowly from a uniform guess to the fundamental mode in which about 40% of the fissions occur in one corner subassembly. Eigenvalue and fission source estimates are analyzed using a set of statistical tests similar to those used in MCNP, including the ''drift-in-mean'' test and a new drift-in-mean test using a linear fit to the cumulative estimate drift, the Shapiro-Wilk test for normality, the relative error test, and the ''1/N'' test. The normality test doesmore » not detect a drifting eigenvalue or fission source. Applied to eigenvalue estimates, the other tests generally fail to detect an unconverged solution, but they are sometimes effective when evaluating fission source distributions. None of the test provides completely reliable indication of convergence, although they can detect nonconvergence.« less

Efficient C1-continuous phase-potential upwind (C1-PPU) schemes for coupled multiphase flow and transport with gravity

NASA Astrophysics Data System (ADS)

Jiang, Jiamin; Younis, Rami M.

2017-10-01

In the presence of counter-current flow, nonlinear convergence problems may arise in implicit time-stepping when the popular phase-potential upwinding (PPU) scheme is used. The PPU numerical flux is non-differentiable across the co-current/counter-current flow regimes. This may lead to cycles or divergence in the Newton iterations. Recently proposed methods address improved smoothness of the numerical flux. The objective of this work is to devise and analyze an alternative numerical flux scheme called C1-PPU that, in addition to improving smoothness with respect to saturations and phase potentials, also improves the level of scalar nonlinearity and accuracy. C1-PPU involves a novel use of the flux limiter concept from the context of high-resolution methods, and allows a smooth variation between the co-current/counter-current flow regimes. The scheme is general and applies to fully coupled flow and transport formulations with an arbitrary number of phases. We analyze the consistency property of the C1-PPU scheme, and derive saturation and pressure estimates, which are used to prove the solution existence. Several numerical examples for two- and three-phase flows in heterogeneous and multi-dimensional reservoirs are presented. The proposed scheme is compared to the conventional PPU and the recently proposed Hybrid Upwinding schemes. We investigate three properties of these numerical fluxes: smoothness, nonlinearity, and accuracy. The results indicate that in addition to smoothness, nonlinearity may also be critical for convergence behavior and thus needs to be considered in the design of an efficient numerical flux scheme. Moreover, the numerical examples show that the C1-PPU scheme exhibits superior convergence properties for large time steps compared to the other alternatives.

Second-order Poisson Nernst-Planck solver for ion channel transport

PubMed Central

Zheng, Qiong; Chen, Duan; Wei, Guo-Wei

2010-01-01

The Poisson Nernst-Planck (PNP) theory is a simplified continuum model for a wide variety of chemical, physical and biological applications. Its ability of providing quantitative explanation and increasingly qualitative predictions of experimental measurements has earned itself much recognition in the research community. Numerous computational algorithms have been constructed for the solution of the PNP equations. However, in the realistic ion-channel context, no second order convergent PNP algorithm has ever been reported in the literature, due to many numerical obstacles, including discontinuous coefficients, singular charges, geometric singularities, and nonlinear couplings. The present work introduces a number of numerical algorithms to overcome the abovementioned numerical challenges and constructs the first second-order convergent PNP solver in the ion-channel context. First, a Dirichlet to Neumann mapping (DNM) algorithm is designed to alleviate the charge singularity due to the protein structure. Additionally, the matched interface and boundary (MIB) method is reformulated for solving the PNP equations. The MIB method systematically enforces the interface jump conditions and achieves the second order accuracy in the presence of complex geometry and geometric singularities of molecular surfaces. Moreover, two iterative schemes are utilized to deal with the coupled nonlinear equations. Furthermore, extensive and rigorous numerical validations are carried out over a number of geometries, including a sphere, two proteins and an ion channel, to examine the numerical accuracy and convergence order of the present numerical algorithms. Finally, application is considered to a real transmembrane protein, the Gramicidin A channel protein. The performance of the proposed numerical techniques is tested against a number of factors, including mesh sizes, diffusion coefficient profiles, iterative schemes, ion concentrations, and applied voltages. Numerical predictions are compared with experimental measurements. PMID:21552336

The coupling of fluids, dynamics, and controls on advanced architecture computers

NASA Technical Reports Server (NTRS)

Atwood, Christopher

1995-01-01

This grant provided for the demonstration of coupled controls, body dynamics, and fluids computations in a workstation cluster environment; and an investigation of the impact of peer-peer communication on flow solver performance and robustness. The findings of these investigations were documented in the conference articles.The attached publication, 'Towards Distributed Fluids/Controls Simulations', documents the solution and scaling of the coupled Navier-Stokes, Euler rigid-body dynamics, and state feedback control equations for a two-dimensional canard-wing. The poor scaling shown was due to serialized grid connectivity computation and Ethernet bandwidth limits. The scaling of a peer-to-peer communication flow code on an IBM SP-2 was also shown. The scaling of the code on the switched fabric-linked nodes was good, with a 2.4 percent loss due to communication of intergrid boundary point information. The code performance on 30 worker nodes was 1.7 (mu)s/point/iteration, or a factor of three over a Cray C-90 head. The attached paper, 'Nonlinear Fluid Computations in a Distributed Environment', documents the effect of several computational rate enhancing methods on convergence. For the cases shown, the highest throughput was achieved using boundary updates at each step, with the manager process performing communication tasks only. Constrained domain decomposition of the implicit fluid equations did not degrade the convergence rate or final solution. The scaling of a coupled body/fluid dynamics problem on an Ethernet-linked cluster was also shown.

Mutual coupling, channel model, and BER for curvilinear antenna arrays

NASA Astrophysics Data System (ADS)

Huang, Zhiyong

This dissertation introduces a wireless communications system with an adaptive beam-former and investigates its performance with different antenna arrays. Mutual coupling, real antenna elements and channel models are included to examine the system performance. In a beamforming system, mutual coupling (MC) among the elements can significantly degrade the system performance. However, MC effects can be compensated if an accurate model of mutual coupling is available. A mutual coupling matrix model is utilized to compensate mutual coupling in the beamforming of a uniform circular array (UCA). Its performance is compared with other models in uplink and downlink beamforming scenarios. In addition, the predictions are compared with measurements and verified with results from full-wave simulations. In order to accurately investigate the minimum mean-square-error (MSE) of an adaptive array in MC, two different noise models, the environmental and the receiver noise, are modeled. The minimum MSEs with and without data domain MC compensation are analytically compared. The influence of mutual coupling on the convergence is also examined. In addition, the weight compensation method is proposed to attain the desired array pattern. Adaptive arrays with different geometries are implemented with the minimum MSE algorithm in the wireless communications system to combat interference at the same frequency. The bit-error-rate (BER) of systems with UCA, uniform rectangular array (URA) and UCA with center element are investigated in additive white Gaussian noise plus well-separated signals or random direction signals scenarios. The output SINR of an adaptive array with multiple interferers is analytically examined. The influence of the adaptive algorithm convergence on the BER is investigated. The UCA is then investigated in a narrowband Rician fading channel. The channel model is built and the space correlations are examined. The influence of the number of signal paths, number of the interferers, Doppler spread and convergence are investigated. The tracking mode is introduced to the adaptive array system, and it further improves the BER. The benefit of using faster data rate (wider bandwidth) is discussed. In order to have better performance in a 3D space, the geometries of uniform spherical array (USAs) are presented and different configurations of USAs are discussed. The LMS algorithm based on temporal a priori information is applied to UCAs and USAs to beamform the patterns. Their performances are compared based on simulation results. Based on the analytical and simulation results, it can be concluded that mutual coupling slightly influences the performance of the adaptive array in communication systems. In addition, arrays with curvilinear geometries perform well in AWGN and fading channels.

On a multigrid method for the coupled Stokes and porous media flow problem

NASA Astrophysics Data System (ADS)

Luo, P.; Rodrigo, C.; Gaspar, F. J.; Oosterlee, C. W.

2017-07-01

The multigrid solution of coupled porous media and Stokes flow problems is considered. The Darcy equation as the saturated porous medium model is coupled to the Stokes equations by means of appropriate interface conditions. We focus on an efficient multigrid solution technique for the coupled problem, which is discretized by finite volumes on staggered grids, giving rise to a saddle point linear system. Special treatment is required regarding the discretization at the interface. An Uzawa smoother is employed in multigrid, which is a decoupled procedure based on symmetric Gauss-Seidel smoothing for velocity components and a simple Richardson iteration for the pressure field. Since a relaxation parameter is part of a Richardson iteration, Local Fourier Analysis (LFA) is applied to determine the optimal parameters. Highly satisfactory multigrid convergence is reported, and, moreover, the algorithm performs well for small values of the hydraulic conductivity and fluid viscosity, that are relevant for applications.

Transient Dynamics of Double Quantum Dots Coupled to Two Reservoirs

NASA Astrophysics Data System (ADS)

Fukadai, Takahisa; Sasamoto, Tomohiro

2018-05-01

We study the time-dependent properties of double quantum dots coupled to two reservoirs using the nonequilibrium Green function method. For an arbitrary time-dependent bias, we derive an expression for the time-dependent electron density of a dot and several currents, including the current between the dots in the wide-band-limit approximation. For the special case of a constant bias, we calculate the electron density and the currents numerically. As a result, we find that these quantities oscillate and that the number of crests in a single period of the current from a dot changes with the bias voltage. We also obtain an analytical expression for the relaxation time, which expresses how fast the system converges to its steady state. From the expression, we find that the relaxation time becomes constant when the coupling strength between the dots is sufficiently large in comparison with the difference of coupling strength between the dots and the reservoirs.

Deterministic analysis of extrinsic and intrinsic noise in an epidemiological model.

PubMed

Bayati, Basil S

2016-05-01

We couple a stochastic collocation method with an analytical expansion of the canonical epidemiological master equation to analyze the effects of both extrinsic and intrinsic noise. It is shown that depending on the distribution of the extrinsic noise, the master equation yields quantitatively different results compared to using the expectation of the distribution for the stochastic parameter. This difference is incident to the nonlinear terms in the master equation, and we show that the deviation away from the expectation of the extrinsic noise scales nonlinearly with the variance of the distribution. The method presented here converges linearly with respect to the number of particles in the system and exponentially with respect to the order of the polynomials used in the stochastic collocation calculation. This makes the method presented here more accurate than standard Monte Carlo methods, which suffer from slow, nonmonotonic convergence. In epidemiological terms, the results show that extrinsic fluctuations should be taken into account since they effect the speed of disease breakouts and that the gamma distribution should be used to model the basic reproductive number.

Approximations and Solution Estimates in Optimization

DTIC Science & Technology

2016-04-06

comprehensive descriptions of epi-convergence and its connections to variational analysis broadly. Our motivation for going beyond normed linear spaces , which...proper, every closed ball in this metric space is compact and the existence of solutions of such optimal fitting problems is more easily established...lsc-fcns(X), dl(fν , f) → 0 implies that fν epi-converges to f. We recall that a metric space is proper if every closed ball in that space is compact

Quasi-neutral limit of Euler–Poisson system of compressible fluids coupled to a magnetic field

NASA Astrophysics Data System (ADS)

Yang, Jianwei

2018-06-01

In this paper, we consider the quasi-neutral limit of a three-dimensional Euler-Poisson system of compressible fluids coupled to a magnetic field. We prove that, as Debye length tends to zero, periodic initial-value problems of the model have unique smooth solutions existing in the time interval where the ideal incompressible magnetohydrodynamic equations has smooth solution. Meanwhile, it is proved that smooth solutions converge to solutions of incompressible magnetohydrodynamic equations with a sharp convergence rate in the process of quasi-neutral limit.

Comparing photonic band structure calculation methods for diamond and pyrochlore crystals.

PubMed

Vermolen, E C M; Thijssen, J H J; Moroz, A; Megens, M; van Blaaderen, A

2009-04-27

The photonic band diagrams of close-packed colloidal diamond and pyrochlore structures, have been studied using Korringa-Kohn-Rostoker (KKR) and plane-wave calculations. In addition, the occurrence of a band gap has been investigated for the binary Laves structures and their constituent large- and small-sphere substructures. It was recently shown that these Laves structures give the possibility to fabricate the diamond and pyrochlore structures by self-organization. The comparison of the two calculation methods opens the possibility to study the validity and the convergence of the results, which have been an issue for diamond-related structures in the past. The KKR calculations systematically give a lower value for the gap width than the plane-wave calculations. This difference can partly be ascribed to a convergence issue in the plane-wave code when a contact point of two spheres coincides with the grid.

A curve fitting method for solving the flutter equation. M.S. Thesis

NASA Technical Reports Server (NTRS)

Cooper, J. L.

1972-01-01

A curve fitting approach was developed to solve the flutter equation for the critical flutter velocity. The psi versus nu curves are approximated by cubic and quadratic equations. The curve fitting technique utilized the first and second derivatives of psi with respect to nu. The method was tested for two structures, one structure being six times the total mass of the other structure. The algorithm never showed any tendency to diverge from the solution. The average time for the computation of a flutter velocity was 3.91 seconds on an IBM Model 50 computer for an accuracy of five per cent. For values of nu close to the critical root of the flutter equation the algorithm converged on the first attempt. The maximum number of iterations for convergence to the critical flutter velocity was five with an assumed value of nu relatively distant from the actual crossover.

Optimal Lorentz-augmented spacecraft formation flying in elliptic orbits

NASA Astrophysics Data System (ADS)

Huang, Xu; Yan, Ye; Zhou, Yang

2015-06-01

An electrostatically charged spacecraft accelerates as it moves through the Earth's magnetic field due to the induced Lorentz force, providing a new means of propellantless electromagnetic propulsion for orbital maneuvers. The feasibility of Lorentz-augmented spacecraft formation flying in elliptic orbits is investigated in this paper. Assuming the Earth's magnetic field as a tilted dipole corotating with Earth, a nonlinear dynamical model that characterizes the orbital motion of Lorentz spacecraft in the vicinity of arbitrary elliptic orbits is developed. To establish a predetermined formation configuration at given terminal time, pseudospectral method is used to solve the optimal open-loop trajectories of hybrid control inputs consisted of Lorentz acceleration and thruster-generated control acceleration. A nontilted dipole model is also introduced to analyze the effect of dipole tilt angle via comparisons with the tilted one. Meanwhile, to guarantee finite-time convergence and system robustness against external perturbations, a continuous fast nonsingular terminal sliding mode controller is designed and the closed-loop system stability is proved by Lyapunov theory. Numerical simulations substantiate the validity of proposed open-loop and closed-loop control schemes, and the results indicate that an almost propellantless formation establishment can be achieved by choosing appropriate objective function in the pseudospectral method. Furthermore, compared to the nonsingular terminal sliding mode controller, the closed-loop controller presents superior convergence rate with only a bit more control effort. And the proposed controller can be applied in other Lorentz-augmented relative orbital control problems.

Strongly Coupled Fluid-Body Dynamics in the Immersed Boundary Projection Method

NASA Astrophysics Data System (ADS)

Wang, Chengjie; Eldredge, Jeff D.

2014-11-01

A computational algorithm is developed to simulate dynamically coupled interaction between fluid and rigid bodies. The basic computational framework is built upon a multi-domain immersed boundary method library, whirl, developed in previous work. In this library, the Navier-Stokes equations for incompressible flow are solved on a uniform Cartesian grid by the vorticity-based immersed boundary projection method of Colonius and Taira. A solver for the dynamics of rigid-body systems is also included. The fluid and rigid-body solvers are strongly coupled with an iterative approach based on the block Gauss-Seidel method. Interfacial force, with its intimate connection with the Lagrange multipliers used in the fluid solver, is used as the primary iteration variable. Relaxation, developed from a stability analysis of the iterative scheme, is used to achieve convergence in only 2-4 iterations per time step. Several two- and three-dimensional numerical tests are conducted to validate and demonstrate the method, including flapping of flexible wings, self-excited oscillations of a system of linked plates and three-dimensional propulsion of flexible fluked tail. This work has been supported by AFOSR, under Award FA9550-11-1-0098.

Monolithic multigrid method for the coupled Stokes flow and deformable porous medium system

NASA Astrophysics Data System (ADS)

Luo, P.; Rodrigo, C.; Gaspar, F. J.; Oosterlee, C. W.

2018-01-01

The interaction between fluid flow and a deformable porous medium is a complicated multi-physics problem, which can be described by a coupled model based on the Stokes and poroelastic equations. A monolithic multigrid method together with either a coupled Vanka smoother or a decoupled Uzawa smoother is employed as an efficient numerical technique for the linear discrete system obtained by finite volumes on staggered grids. A specialty in our modeling approach is that at the interface of the fluid and poroelastic medium, two unknowns from the different subsystems are defined at the same grid point. We propose a special discretization at and near the points on the interface, which combines the approximation of the governing equations and the considered interface conditions. In the decoupled Uzawa smoother, Local Fourier Analysis (LFA) helps us to select optimal values of the relaxation parameter appearing. To implement the monolithic multigrid method, grid partitioning is used to deal with the interface updates when communication is required between two subdomains. Numerical experiments show that the proposed numerical method has an excellent convergence rate. The efficiency and robustness of the method are confirmed in numerical experiments with typically small realistic values of the physical coefficients.

Photoionization of Ne8+

NASA Astrophysics Data System (ADS)

Pindzola, M. S.; Abdel-Naby, Sh. A.; Robicheaux, F.; Colgan, J.

2014-05-01

Single and double photoionization cross sections for Ne8+ are calculated using a non-perturbative fully relativistic time-dependent close-coupling method. A Bessel function expansion is used to include both dipole and quadrupole effects in the radiation field interaction and the repulsive interaction between electrons includes both the Coulomb and Gaunt interactions. The fully correlated ground state of Ne8+ is obtained by solving a time-independent inhomogeneous set of close-coupled equations. Propagation of the time-dependent close-coupled equations yields single and double photoionization cross sections for Ne8+ at energies easily accessible at advanced free electron laser facilities. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

Neutron-Impact Ionization of H and He

NASA Astrophysics Data System (ADS)

Lee, T.-G.; Ciappina, M. F.; Robicheaux, F.; Pindzola, M. S.

2014-05-01

Perturbative distorted-wave and non-perturbative close-coupling methods are used to study neutron-impact ionization of H and He. For single ionization of H, we find excellent agreement between the distorted-wave and close-coupling results at all incident energies. For double ionization of He, we find poor agreement between the distorted-wave and close-coupling results, except at the highest incident energies. We present the ratio of double to single ionization for He as a guide to experimental checks of theory at low energies and experimental confirmation of the rapid rise of the ratio at high energies. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

A Symmetric Positive Definite Formulation for Monolithic Fluid Structure Interaction

DTIC Science & Technology

2010-08-09

more likely to converge than simply iterating the partitioned approach to convergence in a simple Gauss - Seidel manner. Our approach allows the use of...conditions in a second step. These approaches can also be iterated within a given time step for increased stability, noting that in the limit if one... converges one obtains a monolithic (albeit expensive) approach. Other approaches construct strongly coupled systems and then solve them in one of several

A locally conservative stabilized continuous Galerkin finite element method for two-phase flow in poroelastic subsurfaces

NASA Astrophysics Data System (ADS)

Deng, Q.; Ginting, V.; McCaskill, B.; Torsu, P.

2017-10-01

We study the application of a stabilized continuous Galerkin finite element method (CGFEM) in the simulation of multiphase flow in poroelastic subsurfaces. The system involves a nonlinear coupling between the fluid pressure, subsurface's deformation, and the fluid phase saturation, and as such, we represent this coupling through an iterative procedure. Spatial discretization of the poroelastic system employs the standard linear finite element in combination with a numerical diffusion term to maintain stability of the algebraic system. Furthermore, direct calculation of the normal velocities from pressure and deformation does not entail a locally conservative field. To alleviate this drawback, we propose an element based post-processing technique through which local conservation can be established. The performance of the method is validated through several examples illustrating the convergence of the method, the effectivity of the stabilization term, and the ability to achieve locally conservative normal velocities. Finally, the efficacy of the method is demonstrated through simulations of realistic multiphase flow in poroelastic subsurfaces.

Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation.

PubMed

Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang

2016-09-07

A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.

Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by preconditioned nonlinear conjugate gradient methods

NASA Astrophysics Data System (ADS)

Antoine, Xavier; Levitt, Antoine; Tang, Qinglin

2017-08-01

We propose a preconditioned nonlinear conjugate gradient method coupled with a spectral spatial discretization scheme for computing the ground states (GS) of rotating Bose-Einstein condensates (BEC), modeled by the Gross-Pitaevskii Equation (GPE). We first start by reviewing the classical gradient flow (also known as imaginary time (IMT)) method which considers the problem from the PDE standpoint, leading to numerically solve a dissipative equation. Based on this IMT equation, we analyze the forward Euler (FE), Crank-Nicolson (CN) and the classical backward Euler (BE) schemes for linear problems and recognize classical power iterations, allowing us to derive convergence rates. By considering the alternative point of view of minimization problems, we propose the preconditioned steepest descent (PSD) and conjugate gradient (PCG) methods for the GS computation of the GPE. We investigate the choice of the preconditioner, which plays a key role in the acceleration of the convergence process. The performance of the new algorithms is tested in 1D, 2D and 3D. We conclude that the PCG method outperforms all the previous methods, most particularly for 2D and 3D fast rotating BECs, while being simple to implement.

Global Asymptotic Behavior of Iterative Implicit Schemes

NASA Technical Reports Server (NTRS)

Yee, H. C.; Sweby, P. K.

1994-01-01

The global asymptotic nonlinear behavior of some standard iterative procedures in solving nonlinear systems of algebraic equations arising from four implicit linear multistep methods (LMMs) in discretizing three models of 2 x 2 systems of first-order autonomous nonlinear ordinary differential equations (ODEs) is analyzed using the theory of dynamical systems. The iterative procedures include simple iteration and full and modified Newton iterations. The results are compared with standard Runge-Kutta explicit methods, a noniterative implicit procedure, and the Newton method of solving the steady part of the ODEs. Studies showed that aside from exhibiting spurious asymptotes, all of the four implicit LMMs can change the type and stability of the steady states of the differential equations (DEs). They also exhibit a drastic distortion but less shrinkage of the basin of attraction of the true solution than standard nonLMM explicit methods. The simple iteration procedure exhibits behavior which is similar to standard nonLMM explicit methods except that spurious steady-state numerical solutions cannot occur. The numerical basins of attraction of the noniterative implicit procedure mimic more closely the basins of attraction of the DEs and are more efficient than the three iterative implicit procedures for the four implicit LMMs. Contrary to popular belief, the initial data using the Newton method of solving the steady part of the DEs may not have to be close to the exact steady state for convergence. These results can be used as an explanation for possible causes and cures of slow convergence and nonconvergence of steady-state numerical solutions when using an implicit LMM time-dependent approach in computational fluid dynamics.

Ocean-Ice Sheet Interactions in the Norwegian Sea and Teleconnections to Low Latitude Hydrology and Atmospheric Circulation

NASA Astrophysics Data System (ADS)

Brendryen, J.; Hannisdal, B.; Haaga, K. A.; Haflidason, H.; Castro, D. D.; Grasmo, K. J.; Sejrup, H. P.; Edwards, R. L.; Cheng, H.; Kelly, M. J.; Lu, Y.

2016-12-01

Abrupt millennial scale climatic events known as Dansgaard-Oeschger events are a defining feature of the Quaternary climate system dynamics in the North Atlantic and beyond. We present a high-resolution multi-proxy record of ocean-ice sheet interactions in the Norwegian Sea spanning the interval between 50 and 150 ka BP. A comparison with low latitude records indicates a very close connection between the high northern latitude ocean-ice sheet interactions and large scale changes in low latitude atmospheric circulation and hydrology even on sub-millennial scales. The records are placed on a common precise radiometric chronology based on correlations to U/Th dated speleothem records from China and the Alps. This enables a comparison of the records to orbital and other climatically important parameters such as U/Th dated sea-level data from corals and speleothems. We explore the drive-response relationships in these coupled systems with the information transfer (IT) and the convergent cross mapping (CCM) analytical techniques. These methods employ conceptually different approaches to detect the relative strength and directionality of potentially chaotic and nonlinearly coupled systems. IT is a non-parametric measure of information transfer between data records based on transfer entropy, while CCM relies on delay reconstructions using Takens' theorem. This approach enables us to address how the climate system processes interact and how this interaction is affected by external forcing from for example greenhouse gases and orbital variability.

Iterative LQG Controller Design Through Closed-Loop Identification

NASA Technical Reports Server (NTRS)

Hsiao, Min-Hung; Huang, Jen-Kuang; Cox, David E.

1996-01-01

This paper presents an iterative Linear Quadratic Gaussian (LQG) controller design approach for a linear stochastic system with an uncertain open-loop model and unknown noise statistics. This approach consists of closed-loop identification and controller redesign cycles. In each cycle, the closed-loop identification method is used to identify an open-loop model and a steady-state Kalman filter gain from closed-loop input/output test data obtained by using a feedback LQG controller designed from the previous cycle. Then the identified open-loop model is used to redesign the state feedback. The state feedback and the identified Kalman filter gain are used to form an updated LQC controller for the next cycle. This iterative process continues until the updated controller converges. The proposed controller design is demonstrated by numerical simulations and experiments on a highly unstable large-gap magnetic suspension system.

Causality Analysis: Identifying the Leading Element in a Coupled Dynamical System

PubMed Central

BozorgMagham, Amir E.; Motesharrei, Safa; Penny, Stephen G.; Kalnay, Eugenia

2015-01-01

Physical systems with time-varying internal couplings are abundant in nature. While the full governing equations of these systems are typically unknown due to insufficient understanding of their internal mechanisms, there is often interest in determining the leading element. Here, the leading element is defined as the sub-system with the largest coupling coefficient averaged over a selected time span. Previously, the Convergent Cross Mapping (CCM) method has been employed to determine causality and dominant component in weakly coupled systems with constant coupling coefficients. In this study, CCM is applied to a pair of coupled Lorenz systems with time-varying coupling coefficients, exhibiting switching between dominant sub-systems in different periods. Four sets of numerical experiments are carried out. The first three cases consist of different coupling coefficient schemes: I) Periodic–constant, II) Normal, and III) Mixed Normal/Non-normal. In case IV, numerical experiment of cases II and III are repeated with imposed temporal uncertainties as well as additive normal noise. Our results show that, through detecting directional interactions, CCM identifies the leading sub-system in all cases except when the average coupling coefficients are approximately equal, i.e., when the dominant sub-system is not well defined. PMID:26125157

Application of USNRC NUREG/CR-6661 and draft DG-1108 to evolutionary and advanced reactor designs

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

Chang 'Apollo', Chen

2006-07-01

For the seismic design of evolutionary and advanced nuclear reactor power plants, there are definite financial advantages in the application of USNRC NUREG/CR-6661 and draft Regulatory Guide DG-1108. NUREG/CR-6661, 'Benchmark Program for the Evaluation of Methods to Analyze Non-Classically Damped Coupled Systems', was by Brookhaven National Laboratory (BNL) for the USNRC, and Draft Regulatory Guide DG-1108 is the proposed revision to the current Regulatory Guide (RG) 1.92, Revision 1, 'Combining Modal Responses and Spatial Components in Seismic Response Analysis'. The draft Regulatory Guide DG-1108 is available at http://members.cox.net/apolloconsulting, which also provides a link to the USNRC ADAMS site to searchmore » for NUREG/CR-6661 in text file or image file. The draft Regulatory Guide DG-1108 removes unnecessary conservatism in the modal combinations for closely spaced modes in seismic response spectrum analysis. Its application will be very helpful in coupled seismic analysis for structures and heavy equipment to reduce seismic responses and in piping system seismic design. In the NUREG/CR-6661 benchmark program, which investigated coupled seismic analysis of structures and equipment or piping systems with different damping values, three of the four participants applied the complex mode solution method to handle different damping values for structures, equipment, and piping systems. The fourth participant applied the classical normal mode method with equivalent weighted damping values to handle differences in structural, equipment, and piping system damping values. Coupled analysis will reduce the equipment responses when equipment, or piping system and structure are in or close to resonance. However, this reduction in responses occurs only if the realistic DG-1108 modal response combination method is applied, because closely spaced modes will be produced when structure and equipment or piping systems are in or close to resonance. Otherwise, the conservatism in the current Regulatory Guide 1.92, Revision 1, will overshadow the advantage of coupled analysis. All four participants applied the realistic modal combination method of DG-1108. Consequently, more realistic and reduced responses were obtained. (authors)« less

How to model supernovae in simulations of star and galaxy formation

NASA Astrophysics Data System (ADS)

Hopkins, Philip F.; Wetzel, Andrew; Kereš, Dušan; Faucher-Giguère, Claude-André; Quataert, Eliot; Boylan-Kolchin, Michael; Murray, Norman; Hayward, Christopher C.; El-Badry, Kareem

2018-06-01

We study the implementation of mechanical feedback from supernovae (SNe) and stellar mass loss in galaxy simulations, within the Feedback In Realistic Environments (FIRE) project. We present the FIRE-2 algorithm for coupling mechanical feedback, which can be applied to any hydrodynamics method (e.g. fixed-grid, moving-mesh, and mesh-less methods), and black hole as well as stellar feedback. This algorithm ensures manifest conservation of mass, energy, and momentum, and avoids imprinting `preferred directions' on the ejecta. We show that it is critical to incorporate both momentum and thermal energy of mechanical ejecta in a self-consistent manner, accounting for SNe cooling radii when they are not resolved. Using idealized simulations of single SN explosions, we show that the FIRE-2 algorithm, independent of resolution, reproduces converged solutions in both energy and momentum. In contrast, common `fully thermal' (energy-dump) or `fully kinetic' (particle-kicking) schemes in the literature depend strongly on resolution: when applied at mass resolution ≳100 M⊙, they diverge by orders of magnitude from the converged solution. In galaxy-formation simulations, this divergence leads to orders-of-magnitude differences in galaxy properties, unless those models are adjusted in a resolution-dependent way. We show that all models that individually time-resolve SNe converge to the FIRE-2 solution at sufficiently high resolution (<100 M⊙). However, in both idealized single-SN simulations and cosmological galaxy-formation simulations, the FIRE-2 algorithm converges much faster than other sub-grid models without re-tuning parameters.

Solution of the within-group multidimensional discrete ordinates transport equations on massively parallel architectures

NASA Astrophysics Data System (ADS)

Zerr, Robert Joseph

2011-12-01

The integral transport matrix method (ITMM) has been used as the kernel of new parallel solution methods for the discrete ordinates approximation of the within-group neutron transport equation. The ITMM abandons the repetitive mesh sweeps of the traditional source iterations (SI) scheme in favor of constructing stored operators that account for the direct coupling factors among all the cells and between the cells and boundary surfaces. The main goals of this work were to develop the algorithms that construct these operators and employ them in the solution process, determine the most suitable way to parallelize the entire procedure, and evaluate the behavior and performance of the developed methods for increasing number of processes. This project compares the effectiveness of the ITMM with the SI scheme parallelized with the Koch-Baker-Alcouffe (KBA) method. The primary parallel solution method involves a decomposition of the domain into smaller spatial sub-domains, each with their own transport matrices, and coupled together via interface boundary angular fluxes. Each sub-domain has its own set of ITMM operators and represents an independent transport problem. Multiple iterative parallel solution methods have investigated, including parallel block Jacobi (PBJ), parallel red/black Gauss-Seidel (PGS), and parallel GMRES (PGMRES). The fastest observed parallel solution method, PGS, was used in a weak scaling comparison with the PARTISN code. Compared to the state-of-the-art SI-KBA with diffusion synthetic acceleration (DSA), this new method without acceleration/preconditioning is not competitive for any problem parameters considered. The best comparisons occur for problems that are difficult for SI DSA, namely highly scattering and optically thick. SI DSA execution time curves are generally steeper than the PGS ones. However, until further testing is performed it cannot be concluded that SI DSA does not outperform the ITMM with PGS even on several thousand or tens of thousands of processors. The PGS method does outperform SI DSA for the periodic heterogeneous layers (PHL) configuration problems. Although this demonstrates a relative strength/weakness between the two methods, the practicality of these problems is much less, further limiting instances where it would be beneficial to select ITMM over SI DSA. The results strongly indicate a need for a robust, stable, and efficient acceleration method (or preconditioner for PGMRES). The spatial multigrid (SMG) method is currently incomplete in that it does not work for all cases considered and does not effectively improve the convergence rate for all values of scattering ratio c or cell dimension h. Nevertheless, it does display the desired trend for highly scattering, optically thin problems. That is, it tends to lower the rate of growth of number of iterations with increasing number of processes, P, while not increasing the number of additional operations per iteration to the extent that the total execution time of the rapidly converging accelerated iterations exceeds that of the slower unaccelerated iterations. A predictive parallel performance model has been developed for the PBJ method. Timing tests were performed such that trend lines could be fitted to the data for the different components and used to estimate the execution times. Applied to the weak scaling results, the model notably underestimates construction time, but combined with a slight overestimation in iterative solution time, the model predicts total execution time very well for large P. It also does a decent job with the strong scaling results, closely predicting the construction time and time per iteration, especially as P increases. Although not shown to be competitive up to 1,024 processing elements with the current state of the art, the parallelized ITMM exhibits promising scaling trends. Ultimately, compared to the KBA method, the parallelized ITMM may be found to be a very attractive option for transport calculations spatially decomposed over several tens of thousands of processes. Acceleration/preconditioning of the parallelized ITMM once developed will improve the convergence rate and improve its competitiveness. (Abstract shortened by UMI.)

Solving Upwind-Biased Discretizations: Defect-Correction Iterations

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

1999-01-01

This paper considers defect-correction solvers for a second order upwind-biased discretization of the 2D convection equation. The following important features are reported: (1) The asymptotic convergence rate is about 0.5 per defect-correction iteration. (2) If the operators involved in defect-correction iterations have different approximation order, then the initial convergence rates may be very slow. The number of iterations required to get into the asymptotic convergence regime might grow on fine grids as a negative power of h. In the case of a second order target operator and a first order driver operator, this number of iterations is roughly proportional to h-1/3. (3) If both the operators have the second approximation order, the defect-correction solver demonstrates the asymptotic convergence rate after three iterations at most. The same three iterations are required to converge algebraic error below the truncation error level. A novel comprehensive half-space Fourier mode analysis (which, by the way, can take into account the influence of discretized outflow boundary conditions as well) for the defect-correction method is developed. This analysis explains many phenomena observed in solving non-elliptic equations and provides a close prediction of the actual solution behavior. It predicts the convergence rate for each iteration and the asymptotic convergence rate. As a result of this analysis, a new very efficient adaptive multigrid algorithm solving the discrete problem to within a given accuracy is proposed. Numerical simulations confirm the accuracy of the analysis and the efficiency of the proposed algorithm. The results of the numerical tests are reported.

Prediction of the vibroacoustic behavior of a submerged shell with non-axisymmetric internal substructures by a condensed transfer function method

NASA Astrophysics Data System (ADS)

Meyer, V.; Maxit, L.; Guyader, J.-L.; Leissing, T.

2016-01-01

The vibroacoustic behavior of axisymmetric stiffened shells immersed in water has been intensively studied in the past. On the contrary, little attention has been paid to the modeling of these shells coupled to non-axisymmetric internal frames. Indeed, breaking the axisymmetry couples the circumferential orders of the Fourier series and considerably increases the computational costs. In order to tackle this issue, we propose a sub-structuring approach called the Condensed Transfer Function (CTF) method that will allow assembling a model of axisymmetric stiffened shell with models of non-axisymmetric internal frames. The CTF method is developed in the general case of mechanical subsystems coupled along curves. A set of orthonormal functions called condensation functions, which depend on the curvilinear abscissa along the coupling line, is considered. This set is then used as a basis for approximating and decomposing the displacements and the applied forces at the line junctions. Thanks to the definition and calculation of condensed transfer functions for each uncoupled subsystem and by using the superposition principle for passive linear systems, the behavior of the coupled subsystems can be deduced. A plane plate is considered as a test case to study the convergence of the method with respect to the type and the number of condensation functions taken into account. The CTF method is then applied to couple a submerged non-periodically stiffened shell described using the Circumferential Admittance Approach (CAA) with internal substructures described by Finite Element Method (FEM). The influence of non-axisymmetric internal substructures can finally be studied and it is shown that it tends to increase the radiation efficiency of the shell and can modify the vibrational and acoustic energy distribution.

Energy Levels and Oscillator Strengths for Allowed Transitions in S III

NASA Technical Reports Server (NTRS)

Tayal, S. S.

1995-01-01

We have calculated energy levels and oscillator strengths for dipole-allowed transitions between the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3S(sup 2)3p3d, 3S(sup 2)3p4s, 3S(sup 2)3p4p and 3s(sup 2)3p4d configurations of S iii in the LS-coupling scheme. We used flexible radial functions and included a large number of configurations in the configuration-interaction expansions to ensure convergence. The calculated energy levels are in close agreement with the recent laboratory measurement. The present oscillator strengths are compared with other calculations and experiments and most of the existing discrepancies between the available calculations are resolved.

Polarization of Lyman-Alpha Radiation from Atomic Hydrogen Excited by Electron Impact form Near Threshold to 1800 eV

NASA Technical Reports Server (NTRS)

James, G. K.; Slevin, J. A.; Dziczek, D.; McConkey, J. W.; Bray, Igor

1998-01-01

The polarization of Lyman-a radiation, produced by electron-impact excitation of atomic hydrogen, has been measured over the extended energy range from near threshold to 1800 eV. Measurements were obtained in a crossed-beam experiment using a silica-reflection linear polarization analyzer in tandem with a vacuum-ultraviolet monochromator to isolate the emitted line radiation. Comparison with various theoretical calculations shows that the present experimental results are in good agreement with theory over the entire range of electron-impact energies and, in particular, are in excellent agreement with theoretical convergent-close-coupling (CCC) calculations performed in the present work. Our polarization data are significantly different from the previous experimental measurements of Ott, Kauppila, and Fite.

Inelastic e+Mg collision data and its impact on modelling stellar and supernova spectra

NASA Astrophysics Data System (ADS)

Barklem, P. S.; Osorio, Y.; Fursa, D. V.; Bray, I.; Zatsarinny, O.; Bartschat, K.; Jerkstrand, A.

2017-09-01

Results of calculations for inelastic e+Mg effective collision strengths for the lowest 25 physical states of Mg I (up to 3s6p1P), and thus 300 transitions, from the convergent close-coupling (CCC) and the B-spline R-matrix (BSR) methods are presented. At temperatures of interest, 5000 K, the results of the two calculations differ on average by only 4%, with a scatter of 27%. As the methods are independent, this suggests that the calculations provide datasets for e+Mg collisions accurate to this level. Comparison with the commonly used dataset compiled by Mauas et al. (1988, ApJ, 330, 1008), covering 25 transitions among 12 states, suggests the Mauas et al. data are on average 57% too low, and with a very large scatter of a factor of 6.5. In particular the collision strength for the transition corresponding to the Mg I intercombination line at 457 nm is significantly underestimated by Mauas et al., which has consequences for models that employ this dataset. In giant stars the new data leads to a stronger line compared to previous non-LTE calculations, and thus a reduction in the non-LTE abundance correction by 0.1 dex ( 25%). A non-LTE calculation in a supernova ejecta model shows this line becomes significantly stronger, by a factor of around two, alleviating the discrepancy where the 457 nm line in typical models with Mg/O ratios close to solar tended to be too weak compared to observations. Full Tables 2 and 3 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A11

Calculation of viscous effects on transonic flow for oscillating airfoils and comparisons with experiment

NASA Technical Reports Server (NTRS)

Howlett, James T.; Bland, Samuel R.

1987-01-01

A method is described for calculating unsteady transonic flow with viscous interaction by coupling a steady integral boundary-layer code with an unsteady, transonic, inviscid small-disturbance computer code in a quasi-steady fashion. Explicit coupling of the equations together with viscous -inviscid iterations at each time step yield converged solutions with computer times about double those required to obtain inviscid solutions. The accuracy and range of applicability of the method are investigated by applying it to four AGARD standard airfoils. The first-harmonic components of both the unsteady pressure distributions and the lift and moment coefficients have been calculated. Comparisons with inviscid calcualtions and experimental data are presented. The results demonstrate that accurate solutions for transonic flows with viscous effects can be obtained for flows involving moderate-strength shock waves.

A mass-energy preserving Galerkin FEM for the coupled nonlinear fractional Schrödinger equations

NASA Astrophysics Data System (ADS)

Zhang, Guoyu; Huang, Chengming; Li, Meng

2018-04-01

We consider the numerical simulation of the coupled nonlinear space fractional Schrödinger equations. Based on the Galerkin finite element method in space and the Crank-Nicolson (CN) difference method in time, a fully discrete scheme is constructed. Firstly, we focus on a rigorous analysis of conservation laws for the discrete system. The definitions of discrete mass and energy here correspond with the original ones in physics. Then, we prove that the fully discrete system is uniquely solvable. Moreover, we consider the unconditionally convergent properties (that is to say, we complete the error estimates without any mesh ratio restriction). We derive L2-norm error estimates for the nonlinear equations and L^{∞}-norm error estimates for the linear equations. Finally, some numerical experiments are included showing results in agreement with the theoretical predictions.

LSI arrays for space stations

NASA Technical Reports Server (NTRS)

Gassaway, J. D.

1976-01-01

Two approaches have been taken to study CCD's and some of their fundamental limitations. First a numerical analysis approach has been developed to solve the coupled transport and Poisson's equation for a thorough analysis of charge transfer in a CCD structure. The approach is formulated by treating the minority carriers as a surface distribution at the Si-SiO2 interface and setting up coupled difference equations for the charge and the potential. The SOR method is proposed for solving the two dimensional Poisson's equation for the potential. Methods are suggested for handling the discontinuities to improve convergence. Second, CCD shift registers were fabricated with parameters which should allow complete charge transfer independent of the transfer electrode gap width. A test instrument was designed and constructed which can be used to test this, or any similar, three phase CCD shift register.

An artificial neural network controller based on MPSO-BFGS hybrid optimization for spherical flying robot

NASA Astrophysics Data System (ADS)

Liu, Xiaolin; Li, Lanfei; Sun, Hanxu

2017-12-01

Spherical flying robot can perform various tasks in the complex and varied environment to reduce labor costs. However, it is difficult to guarantee the stability of the spherical flying robot in the case of strong coupling and time-varying disturbance. In this paper, an artificial neural network controller (ANNC) based on MPSO-BFGS hybrid optimization algorithm is proposed. The MPSO algorithm is used to optimize the initial weights of the controller to avoid the local optimal solution. The BFGS algorithm is introduced to improve the convergence ability of the network. We use Lyapunov method to analyze the stability of ANNC. The controller is simulated under the condition of nonlinear coupling disturbance. The experimental results show that the proposed controller can obtain the expected value in shoter time compared with the other considered methods.

Essentially nonoscillatory postprocessing filtering methods

NASA Technical Reports Server (NTRS)

Lafon, F.; Osher, S.

1992-01-01

High order accurate centered flux approximations used in the computation of numerical solutions to nonlinear partial differential equations produce large oscillations in regions of sharp transitions. Here, we present a new class of filtering methods denoted by Essentially Nonoscillatory Least Squares (ENOLS), which constructs an upgraded filtered solution that is close to the physically correct weak solution of the original evolution equation. Our method relies on the evaluation of a least squares polynomial approximation to oscillatory data using a set of points which is determined via the ENO network. Numerical results are given in one and two space dimensions for both scalar and systems of hyperbolic conservation laws. Computational running time, efficiency, and robustness of method are illustrated in various examples such as Riemann initial data for both Burgers' and Euler's equations of gas dynamics. In all standard cases, the filtered solution appears to converge numerically to the correct solution of the original problem. Some interesting results based on nonstandard central difference schemes, which exactly preserve entropy, and have been recently shown generally not to be weakly convergent to a solution of the conservation law, are also obtained using our filters.

Reprint of Solution of Ambrosio-Tortorelli model for image segmentation by generalized relaxation method

NASA Astrophysics Data System (ADS)

D'Ambra, Pasqua; Tartaglione, Gaetano

2015-04-01

Image segmentation addresses the problem to partition a given image into its constituent objects and then to identify the boundaries of the objects. This problem can be formulated in terms of a variational model aimed to find optimal approximations of a bounded function by piecewise-smooth functions, minimizing a given functional. The corresponding Euler-Lagrange equations are a set of two coupled elliptic partial differential equations with varying coefficients. Numerical solution of the above system often relies on alternating minimization techniques involving descent methods coupled with explicit or semi-implicit finite-difference discretization schemes, which are slowly convergent and poorly scalable with respect to image size. In this work we focus on generalized relaxation methods also coupled with multigrid linear solvers, when a finite-difference discretization is applied to the Euler-Lagrange equations of Ambrosio-Tortorelli model. We show that non-linear Gauss-Seidel, accelerated by inner linear iterations, is an effective method for large-scale image analysis as those arising from high-throughput screening platforms for stem cells targeted differentiation, where one of the main goal is segmentation of thousand of images to analyze cell colonies morphology.

Solution of Ambrosio-Tortorelli model for image segmentation by generalized relaxation method

NASA Astrophysics Data System (ADS)

D'Ambra, Pasqua; Tartaglione, Gaetano

2015-03-01

Image segmentation addresses the problem to partition a given image into its constituent objects and then to identify the boundaries of the objects. This problem can be formulated in terms of a variational model aimed to find optimal approximations of a bounded function by piecewise-smooth functions, minimizing a given functional. The corresponding Euler-Lagrange equations are a set of two coupled elliptic partial differential equations with varying coefficients. Numerical solution of the above system often relies on alternating minimization techniques involving descent methods coupled with explicit or semi-implicit finite-difference discretization schemes, which are slowly convergent and poorly scalable with respect to image size. In this work we focus on generalized relaxation methods also coupled with multigrid linear solvers, when a finite-difference discretization is applied to the Euler-Lagrange equations of Ambrosio-Tortorelli model. We show that non-linear Gauss-Seidel, accelerated by inner linear iterations, is an effective method for large-scale image analysis as those arising from high-throughput screening platforms for stem cells targeted differentiation, where one of the main goal is segmentation of thousand of images to analyze cell colonies morphology.

A hybridizable discontinuous Galerkin method for modeling fluid-structure interaction

NASA Astrophysics Data System (ADS)

Sheldon, Jason P.; Miller, Scott T.; Pitt, Jonathan S.

2016-12-01

This work presents a novel application of the hybridizable discontinuous Galerkin (HDG) finite element method to the multi-physics simulation of coupled fluid-structure interaction (FSI) problems. Recent applications of the HDG method have primarily been for single-physics problems including both solids and fluids, which are necessary building blocks for FSI modeling. Utilizing these established models, HDG formulations for linear elastostatics, a nonlinear elastodynamic model, and arbitrary Lagrangian-Eulerian Navier-Stokes are derived. The elasticity formulations are written in a Lagrangian reference frame, with the nonlinear formulation restricted to hyperelastic materials. With these individual solid and fluid formulations, the remaining challenge in FSI modeling is coupling together their disparate mathematics on the fluid-solid interface. This coupling is presented, along with the resultant HDG FSI formulation. Verification of the component models, through the method of manufactured solutions, is performed and each model is shown to converge at the expected rate. The individual components, along with the complete FSI model, are then compared to the benchmark problems proposed by Turek and Hron [1]. The solutions from the HDG formulation presented in this work trend towards the benchmark as the spatial polynomial order and the temporal order of integration are increased.

A hybridizable discontinuous Galerkin method for modeling fluid–structure interaction

DOE PAGES

Sheldon, Jason P.; Miller, Scott T.; Pitt, Jonathan S.

2016-08-31

This study presents a novel application of the hybridizable discontinuous Galerkin (HDG) finite element method to the multi-physics simulation of coupled fluid–structure interaction (FSI) problems. Recent applications of the HDG method have primarily been for single-physics problems including both solids and fluids, which are necessary building blocks for FSI modeling. Utilizing these established models, HDG formulations for linear elastostatics, a nonlinear elastodynamic model, and arbitrary Lagrangian–Eulerian Navier–Stokes are derived. The elasticity formulations are written in a Lagrangian reference frame, with the nonlinear formulation restricted to hyperelastic materials. With these individual solid and fluid formulations, the remaining challenge in FSI modelingmore » is coupling together their disparate mathematics on the fluid–solid interface. This coupling is presented, along with the resultant HDG FSI formulation. Verification of the component models, through the method of manufactured solutions, is performed and each model is shown to converge at the expected rate. The individual components, along with the complete FSI model, are then compared to the benchmark problems proposed by Turek and Hron [1]. The solutions from the HDG formulation presented in this work trend towards the benchmark as the spatial polynomial order and the temporal order of integration are increased.« less

Han's model parameters for microalgae grown under intermittent illumination: Determined using particle swarm optimization.

PubMed

Pozzobon, Victor; Perre, Patrick

2018-01-21

This work provides a model and the associated set of parameters allowing for microalgae population growth computation under intermittent lightning. Han's model is coupled with a simple microalgae growth model to yield a relationship between illumination and population growth. The model parameters were obtained by fitting a dataset available in literature using Particle Swarm Optimization method. In their work, authors grew microalgae in excess of nutrients under flashing conditions. Light/dark cycles used for these experimentations are quite close to those found in photobioreactor, i.e. ranging from several seconds to one minute. In this work, in addition to producing the set of parameters, Particle Swarm Optimization robustness was assessed. To do so, two different swarm initialization techniques were used, i.e. uniform and random distribution throughout the search-space. Both yielded the same results. In addition, swarm distribution analysis reveals that the swarm converges to a unique minimum. Thus, the produced set of parameters can be trustfully used to link light intensity to population growth rate. Furthermore, the set is capable to describe photodamages effects on population growth. Hence, accounting for light overexposure effect on algal growth. Copyright © 2017 Elsevier Ltd. All rights reserved.

Analytical and numerical analysis of frictional damage in quasi brittle materials

NASA Astrophysics Data System (ADS)

Zhu, Q. Z.; Zhao, L. Y.; Shao, J. F.

2016-07-01

Frictional sliding and crack growth are two main dissipation processes in quasi brittle materials. The frictional sliding along closed cracks is the origin of macroscopic plastic deformation while the crack growth induces a material damage. The main difficulty of modeling is to consider the inherent coupling between these two processes. Various models and associated numerical algorithms have been proposed. But there are so far no analytical solutions even for simple loading paths for the validation of such algorithms. In this paper, we first present a micro-mechanical model taking into account the damage-friction coupling for a large class of quasi brittle materials. The model is formulated by combining a linear homogenization procedure with the Mori-Tanaka scheme and the irreversible thermodynamics framework. As an original contribution, a series of analytical solutions of stress-strain relations are developed for various loading paths. Based on the micro-mechanical model, two numerical integration algorithms are exploited. The first one involves a coupled friction/damage correction scheme, which is consistent with the coupling nature of the constitutive model. The second one contains a friction/damage decoupling scheme with two consecutive steps: the friction correction followed by the damage correction. With the analytical solutions as reference results, the two algorithms are assessed through a series of numerical tests. It is found that the decoupling correction scheme is efficient to guarantee a systematic numerical convergence.

Cu/Mn bimetallic catalysis enables carbonylative Suzuki-Miyaura coupling with unactivated alkyl electrophiles.

PubMed

Pye, Dominic R; Cheng, Li-Jie; Mankad, Neal P

2017-07-01

A bimetallic system consisting of Cu-carbene and Mn-carbonyl co-catalysts was employed for carbonylative C-C coupling of arylboronic esters with alkyl halides, allowing for the convergent synthesis of ketones. The system operates under mild conditions and exhibits complementary reactivity to Pd catalysis. The method is compatible with a wide range of arylboronic ester nucleophiles and proceeds smoothly for both primary and secondary alkyl iodide electrophiles. Preliminary mechanistic experiments corroborate a hypothetical catalytic mechanism consisting of co-dependent cycles wherein the Cu-carbene co-catalyst engages in transmetallation to generate an organocopper nucleophile, while the Mn-carbonyl co-catalyst activates the alkyl halide electrophile by single-electron transfer and then undergoes reversible carbonylation to generate an acylmanganese electrophile. The two cycles then intersect with a heterobimetallic, product-releasing C-C coupling step.

A convergent approach to the total synthesis of telmisartan via a Suzuki cross-coupling reaction between two functionalized benzimidazoles.

PubMed

Martin, Alex D; Siamaki, Ali R; Belecki, Katherine; Gupton, B Frank

2015-02-06

A direct and efficient total synthesis has been developed for telmisartan, a widely prescribed treatment for hypertension. This approach brings together two functionalized benzimidazoles using a high-yielding Suzuki reaction that can be catalyzed by either a homogeneous palladium source or graphene-supported palladium nanoparticles. The ability to perform the cross-coupling reaction was facilitated by the regio-controlled preparation of the 2-bromo-1-methylbenzimidazole precursor. This convergent approach provides telmisartan in an overall yield of 72% while circumventing many issues associated with previously reported processes.

Voltage control in pulsed system by predict-ahead control

DOEpatents

Payne, Anthony N.; Watson, James A.; Sampayan, Stephen E.

1994-01-01

A method and apparatus for predict-ahead pulse-to-pulse voltage control in a pulsed power supply system is disclosed. A DC power supply network is coupled to a resonant charging network via a first switch. The resonant charging network is coupled at a node to a storage capacitor. An output load is coupled to the storage capacitor via a second switch. A de-Q-ing network is coupled to the resonant charging network via a third switch. The trigger for the third switch is a derived function of the initial voltage of the power supply network, the initial voltage of the storage capacitor, and the present voltage of the storage capacitor. A first trigger closes the first switch and charges the capacitor. The third trigger is asserted according to the derived function to close the third switch. When the third switch is closed, the first switch opens and voltage on the node is regulated. The second trigger may be thereafter asserted to discharge the capacitor into the output load.

Voltage control in pulsed system by predict-ahead control

DOEpatents

Payne, A.N.; Watson, J.A.; Sampayan, S.E.

1994-09-13

A method and apparatus for predict-ahead pulse-to-pulse voltage control in a pulsed power supply system is disclosed. A DC power supply network is coupled to a resonant charging network via a first switch. The resonant charging network is coupled at a node to a storage capacitor. An output load is coupled to the storage capacitor via a second switch. A de-Q-ing network is coupled to the resonant charging network via a third switch. The trigger for the third switch is a derived function of the initial voltage of the power supply network, the initial voltage of the storage capacitor, and the present voltage of the storage capacitor. A first trigger closes the first switch and charges the capacitor. The third trigger is asserted according to the derived function to close the third switch. When the third switch is closed, the first switch opens and voltage on the node is regulated. The second trigger may be thereafter asserted to discharge the capacitor into the output load. 4 figs.

Detection of buried targets using a new enhanced very early time electromagnetic (VETEM) prototype system

USGS Publications Warehouse

Cui, T.J.; Chew, W.C.; Aydiner, A.A.; Wright, D.L.; Smith, D.V.

2001-01-01

In this paper, numerical simulations of a new enhanced very early time electromagnetic (VETEM) prototype system are presented, where a horizontal transmitting loop and two horizontal receiving loops are used to detect buried targets, in which three loops share the same axis and the transmitter is located at the center of receivers. In the new VETEM system, the difference of signals from two receivers is taken to eliminate strong direct-signals from the transmitter and background clutter and furthermore to obtain a better SNR for buried targets. Because strong coupling exists between the transmitter and receivers, accurate analysis of the three-loop antenna system is required, for which a loop-tree basis function method has been utilized to overcome the low-frequency breakdown problem. In the analysis of scattering problem from buried targets, a conjugate gradient (CG) method with fast Fourier transform (FFT) is applied to solve the electric field integral equation. However, the convergence of such CG-FFT algorithm is extremely slow at very low frequencies. In order to increase the convergence rate, a frequency-hopping approach has been used. Finally, the primary, coupling, reflected, and scattered magnetic fields are evaluated at receiving loops to calculate the output electric current. Numerous simulation results are given to interpret the new VETEM system. Comparing with other single-transmitter-receiver systems, the new VETEM has better SNR and ability to reduce the clutter.

Nozzle Flow with Vibrational Nonequilibrium. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Landry, John Gary

1995-01-01

Flow of nitrogen gas through a converging-diverging nozzle is simulated. The flow is modeled using the Navier-Stokes equations that have been modified for vibrational nonequilibrium. The energy equation is replaced by two equations. One equation accounts for energy effects due to the translational and rotational degrees of freedom, and the other accounts for the affects due to the vibrational degree of freedom. The energy equations are coupled by a relaxation time which measures the time required for the vibrational energy component to equilibrate with the translational and rotational energy components. An improved relaxation time is used in this thesis. The equations are solved numerically using the Steger-Warming flux vector splitting method and the Implicit MacCormack method. The results show that uniform flow is produced outside of the boundary layer. Nonequilibrium exists in both the converging and diverging nozzle sections. The boundary layer region is characterized by a marked increase in translational-rotational temperature. The vibrational temperature remains frozen downstream of the nozzle, except in the boundary layer.

Algorithms in nature: the convergence of systems biology and computational thinking

PubMed Central

Navlakha, Saket; Bar-Joseph, Ziv

2011-01-01

Computer science and biology have enjoyed a long and fruitful relationship for decades. Biologists rely on computational methods to analyze and integrate large data sets, while several computational methods were inspired by the high-level design principles of biological systems. Recently, these two directions have been converging. In this review, we argue that thinking computationally about biological processes may lead to more accurate models, which in turn can be used to improve the design of algorithms. We discuss the similar mechanisms and requirements shared by computational and biological processes and then present several recent studies that apply this joint analysis strategy to problems related to coordination, network analysis, and tracking and vision. We also discuss additional biological processes that can be studied in a similar manner and link them to potential computational problems. With the rapid accumulation of data detailing the inner workings of biological systems, we expect this direction of coupling biological and computational studies to greatly expand in the future. PMID:22068329

Optimization methods and silicon solar cell numerical models

NASA Technical Reports Server (NTRS)

Girardini, K.; Jacobsen, S. E.

1986-01-01

An optimization algorithm for use with numerical silicon solar cell models was developed. By coupling an optimization algorithm with a solar cell model, it is possible to simultaneously vary design variables such as impurity concentrations, front junction depth, back junction depth, and cell thickness to maximize the predicted cell efficiency. An optimization algorithm was developed and interfaced with the Solar Cell Analysis Program in 1 Dimension (SCAP1D). SCAP1D uses finite difference methods to solve the differential equations which, along with several relations from the physics of semiconductors, describe mathematically the performance of a solar cell. A major obstacle is that the numerical methods used in SCAP1D require a significant amount of computer time, and during an optimization the model is called iteratively until the design variables converge to the values associated with the maximum efficiency. This problem was alleviated by designing an optimization code specifically for use with numerically intensive simulations, to reduce the number of times the efficiency has to be calculated to achieve convergence to the optimal solution.

Structural optimization by multilevel decomposition

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, J.; James, B.; Dovi, A.

1983-01-01

A method is described for decomposing an optimization problem into a set of subproblems and a coordination problem which preserves coupling between the subproblems. The method is introduced as a special case of multilevel, multidisciplinary system optimization and its algorithm is fully described for two level optimization for structures assembled of finite elements of arbitrary type. Numerical results are given for an example of a framework to show that the decomposition method converges and yields results comparable to those obtained without decomposition. It is pointed out that optimization by decomposition should reduce the design time by allowing groups of engineers, using different computers to work concurrently on the same large problem.

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory.

PubMed

Friedrich, Joachim; Coriani, Sonia; Helgaker, Trygve; Dolg, Michael

2009-10-21

A fully automated parallelized implementation of the incremental scheme for coupled-cluster singles-and-doubles (CCSD) energies has been extended to treat molecular (unrelaxed) first-order one-electron properties such as the electric dipole and quadrupole moments. The convergence and accuracy of the incremental approach for the dipole and quadrupole moments have been studied for a variety of chemically interesting systems. It is found that the electric dipole moment can be obtained to within 5% and 0.5% accuracy with respect to the exact CCSD value at the third and fourth orders of the expansion, respectively. Furthermore, we find that the incremental expansion of the quadrupole moment converges to the exact result with increasing order of the expansion: the convergence of nonaromatic compounds is fast with errors less than 16 mau and less than 1 mau at third and fourth orders, respectively (1 mau=10(-3)ea(0)(2)); the aromatic compounds converge slowly with maximum absolute deviations of 174 and 72 mau at third and fourth orders, respectively.

Second order Method for Solving 3D Elasticity Equations with Complex Interfaces

PubMed Central

Wang, Bao; Xia, Kelin; Wei, Guo-Wei

2015-01-01

Elastic materials are ubiquitous in nature and indispensable components in man-made devices and equipments. When a device or equipment involves composite or multiple elastic materials, elasticity interface problems come into play. The solution of three dimensional (3D) elasticity interface problems is significantly more difficult than that of elliptic counterparts due to the coupled vector components and cross derivatives in the governing elasticity equation. This work introduces the matched interface and boundary (MIB) method for solving 3D elasticity interface problems. The proposed MIB elasticity interface scheme utilizes fictitious values on irregular grid points near the material interface to replace function values in the discretization so that the elasticity equation can be discretized using the standard finite difference schemes as if there were no material interface. The interface jump conditions are rigorously enforced on the intersecting points between the interface and the mesh lines. Such an enforcement determines the fictitious values. A number of new techniques has been developed to construct efficient MIB elasticity interface schemes for dealing with cross derivative in coupled governing equations. The proposed method is extensively validated over both weak and strong discontinuity of the solution, both piecewise constant and position-dependent material parameters, both smooth and nonsmooth interface geometries, and both small and large contrasts in the Poisson’s ratio and shear modulus across the interface. Numerical experiments indicate that the present MIB method is of second order convergence in both L∞ and L2 error norms for handling arbitrarily complex interfaces, including biomolecular surfaces. To our best knowledge, this is the first elasticity interface method that is able to deliver the second convergence for the molecular surfaces of proteins.. PMID:25914422

Convergent strand array liquid pumping system

NASA Technical Reports Server (NTRS)

Collins, Earl R., Jr. (Inventor)

1989-01-01

A surface-tension liquid pumping system is provided by one or more arrays of converging solid monofilament fibers or metal wires (strands) spaced apart at an input end to gather liquid, and gathered close together at the opposite end where menisci forms between wetted strands to force liquid in the direction of convergence of the strands. The liquid pumping system is independent of gravity. It is illustrated as being used in a heat pump having a heating box to vaporize the liquid and a condensing chamber. Condensed liquid is returned by the pumping system to the heating box where it is again vaporized. A vapor tube carries the vapor to the condensing chamber. In that way, a closed system pumps heat from the heating box to the evaporating chamber and from there radiated to the atmosphere.

15 Years Of Ecuadorian-French Research Along The Ecuadorian Subduction Zone

NASA Astrophysics Data System (ADS)

Charvis, P.

2015-12-01

The Ecuadorian segment of the Nazca/South America subduction zone is an outstanding laboratory to study the seismic cycle. Central Ecuador where the Carnegie ridge enters the subduction marks a transition between a highly coupled segment that hosted one of the largest seismic sequence during the 20thcentury and a ~1200-km long weakly coupled segment encompassing southern Ecuador and northern Peru. A shallow dipping subduction interface and a short trench-coast line distance ranging from 45 to 80 km, together with La Plata Island located only 33 km from the trench axis, allow to document subduction processes in the near field with an exceptional resolution. Since 2000, a close cooperation between the Institute of Geophysics (Quito), INOCAR (Oceanographic Institute of the Ecuadorian Navy) with French groups allowed us to conduct up to 6 marine geophysics cruises to survey the convergent margin and jointly develop dense GPS and seismological networks. This fruitful collaboration now takes place in the framework of an International Joint Laboratory "Earthquakes and Volcanoes in the Northern Andes" (LMI SVAN), which eases coordinating research projects and exchanges of Ecuadorian and French scientists and students. This long-term investigation has already provided a unique view on the structure of the margin, which exhibits a highly variable subduction channel along strike. It allowed us to evidence the contrast between creeping and coupled segments of subduction at various scale, and the existence of large continental slivers whose motion accommodates the obliquity of the Nazca/South America convergence. Finally, we could evidence the first Slow Slip Events (SSE) that oppositely to most SSE documented so far, are accompanied with intense micro-seismicity. The recent support of the French National Research Agency and the Ecuadorian Agency for Sciences and Technology (Senescyt) will enable us to integrate the already obtained results, in an attempt to develop an earthquake forecast model for Ecuador.

Efficient Coupling of Fluid-Plasma and Monte-Carlo-Neutrals Models for Edge Plasma Transport

NASA Astrophysics Data System (ADS)

Dimits, A. M.; Cohen, B. I.; Friedman, A.; Joseph, I.; Lodestro, L. L.; Rensink, M. E.; Rognlien, T. D.; Sjogreen, B.; Stotler, D. P.; Umansky, M. V.

2017-10-01

UEDGE has been valuable for modeling transport in the tokamak edge and scrape-off layer due in part to its efficient fully implicit solution of coupled fluid neutrals and plasma models. We are developing an implicit coupling of the kinetic Monte-Carlo (MC) code DEGAS-2, as the neutrals model component, to the UEDGE plasma component, based on an extension of the Jacobian-free Newton-Krylov (JFNK) method to MC residuals. The coupling components build on the methods and coding already present in UEDGE. For the linear Krylov iterations, a procedure has been developed to ``extract'' a good preconditioner from that of UEDGE. This preconditioner may also be used to greatly accelerate the convergence rate of a relaxed fixed-point iteration, which may provide a useful ``intermediate'' algorithm. The JFNK method also requires calculation of Jacobian-vector products, for which any finite-difference procedure is inaccurate when a MC component is present. A semi-analytical procedure that retains the standard MC accuracy and fully kinetic neutrals physics is therefore being developed. Prepared for US DOE by LLNL under Contract DE-AC52-07NA27344 and LDRD project 15-ERD-059, by PPPL under Contract DE-AC02-09CH11466, and supported in part by the U.S. DOE, OFES.

Closed-form solution for static pull-in voltage of electrostatically actuated clamped-clamped micro/nano beams under the effect of fringing field and van der Waals force

NASA Astrophysics Data System (ADS)

Bhojawala, V. M.; Vakharia, D. P.

2017-12-01

This investigation provides an accurate prediction of static pull-in voltage for clamped-clamped micro/nano beams based on distributed model. The Euler-Bernoulli beam theory is used adapting geometric non-linearity of beam, internal (residual) stress, van der Waals force, distributed electrostatic force and fringing field effects for deriving governing differential equation. The Galerkin discretisation method is used to make reduced-order model of the governing differential equation. A regime plot is presented in the current work for determining the number of modes required in reduced-order model to obtain completely converged pull-in voltage for micro/nano beams. A closed-form relation is developed based on the relationship obtained from curve fitting of pull-in instability plots and subsequent non-linear regression for the proposed relation. The output of regression analysis provides Chi-square (χ 2) tolerance value equals to 1  ×  10-9, adjusted R-square value equals to 0.999 29 and P-value equals to zero, these statistical parameters indicate the convergence of non-linear fit, accuracy of fitted data and significance of the proposed model respectively. The closed-form equation is validated using available data of experimental and numerical results. The relative maximum error of 4.08% in comparison to several available experimental and numerical data proves the reliability of the proposed closed-form equation.

The potential of mild testicular heating as a safe, effective and reversible contraceptive method for men.

PubMed

Mieusset, R; Bujan, L

1994-08-01

A preliminary assessment of the contraceptive efficacy of a daily mild increase (1-2 degrees C) in testicular temperature during waking hours is reported in nine couples using two techniques of non-surgical fixation of the testes close to the inguinal canal. With technique 1, immobilization was achieved by passing the penis and the empty scrotum through a hole made in close-fitting underwear; there was one pregnancy, from a man who stopped the heating after 7 weeks, for 42 cycles of exposure in three couples. With technique 2, immobilization was achieved by adding a ring of soft material surrounding the hole in the underwear; there was no pregnancy for 117 cycles of exposure in six couples. Reversibility and safety were assessed. These preliminary results suggest that a daily mild increase in testicular temperature could be a potential contraceptive method for men.

Is radiative electroweak symmetry breaking consistent with a 125 GeV Higgs mass?

PubMed

Steele, T G; Wang, Zhi-Wei

2013-04-12

The mechanism of radiative electroweak symmetry breaking occurs through loop corrections, and unlike conventional symmetry breaking where the Higgs mass is a parameter, the radiatively generated Higgs mass is dynamically predicted. Padé approximations and an averaging method are developed to extend the Higgs mass predictions in radiative electroweak symmetry breaking from five- to nine-loop order in the scalar sector of the standard model, resulting in an upper bound on the Higgs mass of 141 GeV. The mass predictions are well described by a geometric series behavior, converging to an asymptotic Higgs mass of 124 GeV consistent with the recent ATLAS and CMS Collaborations observations. Similarly, we find that the Higgs self-coupling converges to λ=0.23, which is significantly larger than its conventional symmetry breaking counterpart for a 124 GeV Higgs mass. In addition to this significant enhancement of the Higgs self-coupling and HH→HH scattering, we find that Higgs decays to gauge bosons are unaltered and the scattering processes WL(+)WL(+)→HH, ZLZL→HH are also enhanced, providing signals to distinguish conventional and radiative electroweak symmetry breaking mechanisms.

The coupled three-dimensional wave packet approach to reactive scattering

NASA Astrophysics Data System (ADS)

Marković, Nikola; Billing, Gert D.

1994-01-01

A recently developed scheme for time-dependent reactive scattering calculations using three-dimensional wave packets is applied to the D+H2 system. The present method is an extension of a previously published semiclassical formulation of the scattering problem and is based on the use of hyperspherical coordinates. The convergence requirements are investigated by detailed calculations for total angular momentum J equal to zero and the general applicability of the method is demonstrated by solving the J=1 problem. The inclusion of the geometric phase is also discussed and its effect on the reaction probability is demonstrated.

Application of hybrid methodology to rotors in steady and maneuvering flight

NASA Astrophysics Data System (ADS)

Rajmohan, Nischint

Helicopters are versatile flying machines that have capabilities that are unparalleled by fixed wing aircraft, such as operating in hover, performing vertical takeoff and landing on unprepared sites. This makes their use especially desirable in military and search-and-rescue operations. However, modern helicopters still suffer from high levels of noise and vibration caused by the physical phenomena occurring in the vicinity of the rotor blades. Therefore, improvement in rotorcraft design to reduce the noise and vibration levels requires understanding of the underlying physical phenomena, and accurate prediction capabilities of the resulting rotorcraft aeromechanics. The goal of this research is to study the aeromechanics of rotors in steady and maneuvering flight using hybrid Computational Fluid Dynamics (CFD) methodology. The hybrid CFD methodology uses the Navier-Stokes equations to solve the flow near the blade surface but the effect of the far wake is computed through the wake model. The hybrid CFD methodology is computationally efficient and its wake modeling approach is nondissipative making it an attractive tool to study rotorcraft aeromechanics. Several enhancements were made to the CFD methodology and it was coupled to a Computational Structural Dynamics (CSD) methodology to perform a trimmed aeroelastic analysis of a rotor in forward flight. The coupling analyses, both loose and tight were used to identify the key physical phenomena that affect rotors in different steady flight regimes. The modeling enhancements improved the airloads predictions for a variety of flight conditions. It was found that the tightly coupled method did not impact the loads significantly for steady flight conditions compared to the loosely coupled method. The coupling methodology was extended to maneuvering flight analysis by enhancing the computational and structural models to handle non-periodic flight conditions and vehicle motions in time accurate mode. The flight test control angles were employed to enable the maneuvering flight analysis. The fully coupled model provided the presence of three dynamic stall cycles on the rotor in maneuver. It is important to mention that analysis of maneuvering flight requires knowledge of the pilot input control pitch settings, and the vehicle states. As the result, these computational tools cannot be used for analysis of loads in a maneuver that has not been duplicated in a real flight. This is a significant limitation if these tools are to be selected during the design phase of a helicopter where its handling qualities are evaluated in different trajectories. Therefore, a methodology was developed to couple the CFD/CSD simulation with an inverse flight mechanics simulation to perform the maneuver analysis without using the flight test control input. The methodology showed reasonable convergence in steady flight regime and control angles predictions compared fairly well with test data. In the maneuvering flight regions, the convergence was slower due to relaxation techniques used for the numerical stability. The subsequent computed control angles for the maneuvering flight regions compared well with test data. Further, the enhancement of the rotor inflow computations in the inverse simulation through implementation of a Lagrangian wake model improved the convergence of the coupling methodology.

Improvement of Vergence Movements by Vision Therapy Decreases K-ARS Scores of Symptomatic ADHD Children.

PubMed

Lee, Sun Haeng; Moon, Byeong-Yeon; Cho, Hyun Gug

2014-02-01

[Purpose] To determine whether the improvement of vergence movements by vision therapy can decrease the K-ARS scores of symptomatic ADHD children. [Methods] Eighty-one out of 1,123 children surveyed using the K-ARS, a parents'-reported questionnaire, led to 16 of these 81 children being showed scores of ≥19, and measurement of binocular function diagnosed as having convergence insufficiency. The 16 children were divided equally into a control group and a vision therapy group. [Results] After vision therapy for 12 weeks, near point convergence (4.38±0.69 cm) significantly neared compared to the near point convergence before vision therapy (11.50±2.28 cm), and both the break point (32.38±2.53 Δ) and recovery point (19.75±2.11 Δ) of near positive fusional vergence significantly improved compared to their values before vision therapy (15.88±2.64 Δ, 6.38±6.70 Δ, respectively). Near exophoria after vision therapy (7.81±2.00 Δ BI) significantly decreased compared to its value before vision therapy (12.00±1.16 Δ BI). The K-ARS scores referring to symptomatic ADHD significantly decreased after vision therapy (17.13±2.84) compared to before vision therapy (23.25±1.49). [Conclusions] Convergence insufficiency symptoms are closely related to symptoms screened for ADHD, and vision therapy to improve vergence movements is an effective method of decreasing the K-ARS scores.

Theory of low-energy electron-molecule collision physics in the coupled-channel method and application to e-CO/sub 2/ scattering. [0. 01 to 10 eV, potentials, partial waves

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

Morrison, M.A.

1976-08-01

A theory of electron-molecule scattering based on the fixed-nuclei approximation in a body-fixed reference frame is formulated and applied to e-CO/sub 2/ collisions in the energy range from 0.07 to 10.0 eV. The procedure used is a single-center coupled-channel method which incorporates a highly accurate static interaction potential, an approximate local exchange potential, and an induced polarization potential. Coupled equations are solved by a modification of the integral equations algorithm; several partial waves are required in the region of space near the nuclei, and a transformation procedure is developed to handle the consequent numerical problems. The potential energy is convergedmore » by separating electronic and nuclear contributions in a Legendre-polynomial expansion and including a large number of the latter. Formulas are derived for total elastic, differential, momentum transfer, and rotational excitation cross sections. The Born and asymptotic decoupling approximations are derived and discussed in the context of comparison with the coupled-channel cross sections. Both are found to be unsatisfactory in the energy range under consideration. An extensive discussion of the technical aspects of calculations for electron collisions with highly nonspherical targets is presented, including detailed convergence studies and a discussion of various numerical difficulties. The application to e-CO/sub 2/ scattering produces converged results in good agreement with observed cross sections. Various aspects of the physics of this collision are discussed, including the 3.8 eV shape resonance, which is found to possess both p and f character, and the anomalously large low-energy momentum transfer cross sections, which are found to be due to ..sigma../sub g/ symmetry. Comparison with static and static-exchange approximations are made.« less

Convergence of Newton's method for a single real equation

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1985-01-01

Newton's method for finding the zeroes of a single real function is investigated in some detail. Convergence is generally checked using the Contraction Mapping Theorem which yields sufficient but not necessary conditions for convergence of the general single point iteration method. The resulting convergence intervals are frequently considerably smaller than actual convergence zones. For a specific single point iteration method, such as Newton's method, better estimates of regions of convergence should be possible. A technique is described which, under certain conditions (frequently satisfied by well behaved functions) gives much larger zones where convergence is guaranteed.

The roles of cerebral blood flow, capillary transit time heterogeneity, and oxygen tension in brain oxygenation and metabolism

PubMed Central

Jespersen, Sune N; Østergaard, Leif

2012-01-01

Normal brain function depends critically on moment-to-moment regulation of oxygen supply by the bloodstream to meet changing metabolic needs. Neurovascular coupling, a range of mechanisms that converge on arterioles to adjust local cerebral blood flow (CBF), represents our current framework for understanding this regulation. We modeled the combined effects of CBF and capillary transit time heterogeneity (CTTH) on the maximum oxygen extraction fraction (OEFmax) and metabolic rate of oxygen that can biophysically be supported, for a given tissue oxygen tension. Red blood cell velocity recordings in rat brain support close hemodynamic–metabolic coupling by means of CBF and CTTH across a range of physiological conditions. The CTTH reduction improves tissue oxygenation by counteracting inherent reductions in OEFmax as CBF increases, and seemingly secures sufficient oxygenation during episodes of hyperemia resulting from cortical activation or hypoxemia. In hypoperfusion and states of blocked CBF, both lower oxygen tension and CTTH may secure tissue oxygenation. Our model predicts that disturbed capillary flows may cause a condition of malignant CTTH, in which states of higher CBF display lower oxygen availability. We propose that conditions with altered capillary morphology, such as amyloid, diabetic or hypertensive microangiopathy, and ischemia–reperfusion, may disturb CTTH and thereby flow-metabolism coupling and cerebral oxygen metabolism. PMID:22044867

A class of convergent neural network dynamics

NASA Astrophysics Data System (ADS)

Fiedler, Bernold; Gedeon, Tomáš

1998-01-01

We consider a class of systems of differential equations in Rn which exhibits convergent dynamics. We find a Lyapunov function and show that every bounded trajectory converges to the set of equilibria. Our result generalizes the results of Cohen and Grossberg (1983) for convergent neural networks. It replaces the symmetry assumption on the matrix of weights by the assumption on the structure of the connections in the neural network. We prove the convergence result also for a large class of Lotka-Volterra systems. These are naturally defined on the closed positive orthant. We show that there are no heteroclinic cycles on the boundary of the positive orthant for the systems in this class.

What does convergent evolution mean? The interpretation of convergence and its implications in the search for limits to evolution

PubMed Central

Stayton, C. Tristan

2015-01-01

Convergent evolution is central to the study of life's evolutionary history. Researchers have documented the ubiquity of convergence and have used this ubiquity to make inferences about the nature of limits on evolution. However, these inferences are compromised by unrecognized inconsistencies in the definitions, measures, significance tests and inferred causes of convergent evolution. I review these inconsistencies and provide recommendations for standardizing studies of convergence. A fundamental dichotomy exists between definitions that describe convergence as a pattern and those that describe it as a pattern caused by a particular process. When this distinction is not acknowledged it becomes easy to assume that a pattern of convergence indicates that a particular process has been active, leading researchers away from alternative explanations. Convergence is not necessarily caused by limits to evolution, either adaptation or constraint; even substantial amounts of convergent evolution can be generated by a purely stochastic process. In the absence of null models, long lists of examples of convergent events do not necessarily indicate that convergence or any evolutionary process is ubiquitous throughout the history of life. Pattern-based definitions of convergence, coupled with quantitative measures and null models, must be applied before drawing inferences regarding large-scale limits to evolution. PMID:26640646

Improved methods of vibration analysis of pretwisted, airfoil blades

NASA Technical Reports Server (NTRS)

Subrahmanyam, K. B.; Kaza, K. R. V.

1984-01-01

Vibration analysis of pretwisted blades of asymmetric airfoil cross section is performed by using two mixed variational approaches. Numerical results obtained from these two methods are compared to those obtained from an improved finite difference method and also to those given by the ordinary finite difference method. The relative merits, convergence properties and accuracies of all four methods are studied and discussed. The effects of asymmetry and pretwist on natural frequencies and mode shapes are investigated. The improved finite difference method is shown to be far superior to the conventional finite difference method in several respects. Close lower bound solutions are provided by the improved finite difference method for untwisted blades with a relatively coarse mesh while the mixed methods have not indicated any specific bound.

No Large Convergence during Marriage for Health, Lifestyle, and Personality in a Large Sample of Norwegian Spouses.

ERIC Educational Resources Information Center

Tambs, Kristian; Moum, Torbjorn

1992-01-01

Tested notion that resemblance between spouses increases with marital duration because of common environmental or reciprocal influences. Data from 15,925 to 23,033 Norwegian couples revealed that correlations between spouses did not vary much with marital duration, implying stronger effect of mate selection than convergence. Found moderate…

Beat the Rush

ERIC Educational Resources Information Center

Panettieri, Joseph C.

2008-01-01

Despite the hype, IP convergence does not happen overnight. Navigating the IP convergence market is not easy. Some network equipment makers are taking traditional voice over IP (VoIP) product lines and rebranding them as unified communications offerings. But beware: While closely related, VoIP and UC are not the same. Generally speaking, VoIP…

BIB mixers

NASA Technical Reports Server (NTRS)

1995-01-01

We have determined that the multi-pin 'microprocessor style' packages in which current Blocked Impurity Band (BIB) devices are mounted will not meet our IF bandwidth spec of greater than 2 GHz for a practical mixer. Hence we have started to repackage the Ga:Ge BIB devices in new microwave compatible packages. The smaller size of the microwave package mount necessitates cutting the BIB array down to include only the 3 smallest detectors: 0.2, 0.4, and 0.6 mm sq. A FIR beam incident at f/1.5 can be focussed on the smallest element for wavelengths shorter than 100 microns. A more typical (easier) beam convergence of f/3 will require 0.4 mm elements at 100 microns and 0.6 mm elements at 170 microns wavelength. Since the device capacitance (parasitic loss) scales with detector size, there is a tradeoff of speed of response and optical convenience. Our existing optics produce only the slower convergence beam, so we need to redesign the optical layout and are looking at long focal length all-reflective microscope objectives. BIB detectors and the edge-coupled microbolometers have restricted IF bandwidths, an order of magnitude less than what is possible with the Schottky-diode mixers we currently use for astronomical observations. Consequently the frequencies of the FIR laser lines must be close to the astronomical line of interest to be an effective Local Oscillator (LO). We have therefore begun a coordinated effort to discover and measure new FIR laser transition lines in close frequency coincidence with important astrophysical lines. Most of this effort involves pumping isotopic variants of known good laser molecules with laser lines from isotopic variants of CO2. We have been most successful in detecting new FIR lines in deuterated ammonia. One line in particular is very close to the frequency of HD rotational line at 2675 GHz.

New Flutter Analysis Technique for Time-Domain Computational Aeroelasticity

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi; Lung, Shun-Fat

2017-01-01

A new time-domain approach for computing flutter speed is presented. Based on the time-history result of aeroelastic simulation, the unknown unsteady aerodynamics model is estimated using a system identification technique. The full aeroelastic model is generated via coupling the estimated unsteady aerodynamic model with the known linear structure model. The critical dynamic pressure is computed and used in the subsequent simulation until the convergence of the critical dynamic pressure is achieved. The proposed method is applied to a benchmark cantilevered rectangular wing.

The Battlefield Environment Division Modeling Framework (BMF). Part 1: Optimizing the Atmospheric Boundary Layer Environment Model for Cluster Computing

DTIC Science & Technology

2014-02-01

idle waiting for the wavefront to reach it. To overcome this, Reeve et al. (2001) 3 developed a scheme in analogy to the red-black Gauss - Seidel iterative ...understandable procedure calls. Parallelization of the SIMPLE iterative scheme with SIP used a red-black scheme similar to the red-black Gauss - Seidel ...scheme, the SIMPLE method, for pressure-velocity coupling. The result is a slowing convergence of the outer iterations . The red-black scheme excites a 2

Ru(II)-Catalyzed Cross-Coupling of Cyclopropenes with Diazo Compounds: Formation of Olefins from Two Different Carbene Precursors.

PubMed

Wang, Bo; Yi, Heng; Zhang, Hang; Sun, Tong; Zhang, Yan; Wang, Jianbo

2018-01-19

Formal carbene dimerization is a convergent method for the synthesis of alkenes. Herein, we report a Ru(II)-catalyzed carbene dimerization of cyclopropenes and diazo compounds. The yields are up to 97% and the stereoselectivity are up to >20:1. Mechanistically, it has been experimentally demonstrated that the catalyst reacts with cyclopropene first to generate a Ru(II)-carbene species, which is attacked by nucleophilic diazo substrate, followed by dinitrogen extrusion to form the double bond.

Computing interface motion in compressible gas dynamics

NASA Technical Reports Server (NTRS)

Mulder, W.; Osher, S.; Sethan, James A.

1992-01-01

An analysis is conducted of the coupling of Osher and Sethian's (1988) 'Hamilton-Jacobi' level set formulation of the equations of motion for propagating interfaces to a system of conservation laws for compressible gas dynamics, giving attention to both the conservative and nonconservative differencing of the level set function. The capabilities of the method are illustrated in view of the results of numerical convergence studies of the compressible Rayleigh-Taylor and Kelvin-Helmholtz instabilities for air-air and air-helium boundaries.

System identification of closed-loop cardiovascular control mechanisms: diabetic autonomic neuropathy

NASA Technical Reports Server (NTRS)

Mukkamala, R.; Mathias, J. M.; Mullen, T. J.; Cohen, R. J.; Freeman, R.

1999-01-01

We applied cardiovascular system identification (CSI) to characterize closed-loop cardiovascular regulation in patients with diabetic autonomic neuropathy (DAN). The CSI method quantitatively analyzes beat-to-beat fluctuations in noninvasively measured heart rate, arterial blood pressure (ABP), and instantaneous lung volume (ILV) to characterize four physiological coupling mechanisms, two of which are autonomically mediated (the heart rate baroreflex and the coupling of respiration, measured in terms of ILV, to heart rate) and two of which are mechanically mediated (the coupling of ventricular contraction to the generation of the ABP wavelet and the coupling of respiration to ABP). We studied 37 control and 60 diabetic subjects who were classified as having minimal, moderate, or severe DAN on the basis of standard autonomic tests. The autonomically mediated couplings progressively decreased with increasing severity of DAN, whereas the mechanically mediated couplings were essentially unchanged. CSI identified differences between the minimal DAN and control groups, which were indistinguishable based on the standard autonomic tests. CSI may provide a powerful tool for assessing DAN.

Hyperspherical close-coupling calculations for charge-transfer cross sections in He2++H(1s) collisions at low energies

NASA Astrophysics Data System (ADS)

Liu, Chien-Nan; Le, Anh-Thu; Morishita, Toru; Esry, B. D.; Lin, C. D.

2003-05-01

A theory for ion-atom collisions at low energies based on the hyperspherical close-coupling (HSCC) method is presented. In hyperspherical coordinates the wave function is expanded in analogy to the Born-Oppenheimer approximation where the adiabatic channel functions are calculated with B-spline basis functions while the coupled hyperradial equations are solved by a combination of R-matrix propagation and the slow/smooth variable discretization method. The HSCC method is applied to calculate charge-transfer cross sections for He2++H(1s)→He+(n=2)+H+ reactions at center-of-mass energies from 10 eV to 4 keV. The results are shown to be in general good agreement with calculations based on the molecular orbital (MO) expansion method where electron translation factors (ETF’s) or switching functions have been incorporated in each MO. However, discrepancies were found at very low energies. It is shown that the HSCC method can be used to study low-energy ion-atom collisions without the need to introduce the ad hoc ETF’s, and the results are free from ambiguities associated with the traditional MO expansion approach.

A compatible high-order meshless method for the Stokes equations with applications to suspension flows

NASA Astrophysics Data System (ADS)

Trask, Nathaniel; Maxey, Martin; Hu, Xiaozhe

2018-02-01

A stable numerical solution of the steady Stokes problem requires compatibility between the choice of velocity and pressure approximation that has traditionally proven problematic for meshless methods. In this work, we present a discretization that couples a staggered scheme for pressure approximation with a divergence-free velocity reconstruction to obtain an adaptive, high-order, finite difference-like discretization that can be efficiently solved with conventional algebraic multigrid techniques. We use analytic benchmarks to demonstrate equal-order convergence for both velocity and pressure when solving problems with curvilinear geometries. In order to study problems in dense suspensions, we couple the solution for the flow to the equations of motion for freely suspended particles in an implicit monolithic scheme. The combination of high-order accuracy with fully-implicit schemes allows the accurate resolution of stiff lubrication forces directly from the solution of the Stokes problem without the need to introduce sub-grid lubrication models.

NEAMS-IPL MOOSE Framework Activities

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

Slaughter, Andrew Edward; Permann, Cody James; Kong, Fande

The Multiapp Picard iteration Milestone’s purpose was to support a framework level “tight-coupling” method within the hierarchical Multiapp’s execution scheme. This new solution scheme gives developers new choices for running multiphysics applications, particularly those with very strong nonlinear effects or those requiring coupling across disparate time or spatial scales. Figure 1 shows a typical Multiapp setup in MOOSE. Each node represents a separate simulation containing a separate equation system. MOOSE solves the equation system on each node in turn, in a user-controlled manner. Information can be aggregated or split and transferred from parent to child or child to parent asmore » needed between solves. Performing a tightly coupled execution scheme using this method wasn’t possible in the original implementation. This is was due to the inability to back up to a previous state once a converged solution was accepted at a particular Multiapp level.« less

Conservative tightly-coupled simulations of stochastic multiscale systems

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

Taverniers, Søren; Pigarov, Alexander Y.; Tartakovsky, Daniel M., E-mail: dmt@ucsd.edu

2016-05-15

Multiphysics problems often involve components whose macroscopic dynamics is driven by microscopic random fluctuations. The fidelity of simulations of such systems depends on their ability to propagate these random fluctuations throughout a computational domain, including subdomains represented by deterministic solvers. When the constituent processes take place in nonoverlapping subdomains, system behavior can be modeled via a domain-decomposition approach that couples separate components at the interfaces between these subdomains. Its coupling algorithm has to maintain a stable and efficient numerical time integration even at high noise strength. We propose a conservative domain-decomposition algorithm in which tight coupling is achieved by employingmore » either Picard's or Newton's iterative method. Coupled diffusion equations, one of which has a Gaussian white-noise source term, provide a computational testbed for analysis of these two coupling strategies. Fully-converged (“implicit”) coupling with Newton's method typically outperforms its Picard counterpart, especially at high noise levels. This is because the number of Newton iterations scales linearly with the amplitude of the Gaussian noise, while the number of Picard iterations can scale superlinearly. At large time intervals between two subsequent inter-solver communications, the solution error for single-iteration (“explicit”) Picard's coupling can be several orders of magnitude higher than that for implicit coupling. Increasing the explicit coupling's communication frequency reduces this difference, but the resulting increase in computational cost can make it less efficient than implicit coupling at similar levels of solution error, depending on the communication frequency of the latter and the noise strength. This trend carries over into higher dimensions, although at high noise strength explicit coupling may be the only computationally viable option.« less

The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

NASA Technical Reports Server (NTRS)

Grossman, B.; Cinella, P.

1988-01-01

A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

A positivity-preserving, implicit defect-correction multigrid method for turbulent combustion

NASA Astrophysics Data System (ADS)

Wasserman, M.; Mor-Yossef, Y.; Greenberg, J. B.

2016-07-01

A novel, robust multigrid method for the simulation of turbulent and chemically reacting flows is developed. A survey of previous attempts at implementing multigrid for the problems at hand indicated extensive use of artificial stabilization to overcome numerical instability arising from non-linearity of turbulence and chemistry model source-terms, small-scale physics of combustion, and loss of positivity. These issues are addressed in the current work. The highly stiff Reynolds-averaged Navier-Stokes (RANS) equations, coupled with turbulence and finite-rate chemical kinetics models, are integrated in time using the unconditionally positive-convergent (UPC) implicit method. The scheme is successfully extended in this work for use with chemical kinetics models, in a fully-coupled multigrid (FC-MG) framework. To tackle the degraded performance of multigrid methods for chemically reacting flows, two major modifications are introduced with respect to the basic, Full Approximation Storage (FAS) approach. First, a novel prolongation operator that is based on logarithmic variables is proposed to prevent loss of positivity due to coarse-grid corrections. Together with the extended UPC implicit scheme, the positivity-preserving prolongation operator guarantees unconditional positivity of turbulence quantities and species mass fractions throughout the multigrid cycle. Second, to improve the coarse-grid-correction obtained in localized regions of high chemical activity, a modified defect correction procedure is devised, and successfully applied for the first time to simulate turbulent, combusting flows. The proposed modifications to the standard multigrid algorithm create a well-rounded and robust numerical method that provides accelerated convergence, while unconditionally preserving the positivity of model equation variables. Numerical simulations of various flows involving premixed combustion demonstrate that the proposed MG method increases the efficiency by a factor of up to eight times with respect to an equivalent single-grid method, and by two times with respect to an artificially-stabilized MG method.

Time Delay Effect in a Living Coupled Oscillator System with the Plasmodium of Physarum polycephalum

NASA Astrophysics Data System (ADS)

Takamatsu, Atsuko; Fujii, Teruo; Endo, Isao

2000-08-01

A living coupled oscillator system was constructed by a cell patterning method with a plasmodial slime mold, in which parameters such as coupling strength and distance between the oscillators can be systematically controlled. Rich oscillation phenomena between the two-coupled oscillators, namely, desynchronizing and antiphase/in-phase synchronization were observed according to these parameters. Both experimental and theoretical approaches showed that these phenomena are closely related to the time delay effect in interactions between the oscillators.

Charge Transfer in Collisions of S^4+ with H.

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic hydrogen were investigated for energies between 1 meV/u and 10 MeV/u using the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially-stripped S^3+ excited classical states. Hydrogen target isotope effects were explored and rate coefficients for temperatures between 100 and 10^6 K will be presented

Charge Transfer in Collisions of S^4+ with He.

NASA Astrophysics Data System (ADS)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic helium were investigated for energies between 0.1 meV/u and 10 MeV/u. Total and state-selective cross sections and rate coefficients were obtained utilizing the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were also explored. Previous data are limited to an earlier Landau-Zener calculation of the total rate coefficient for which our results are two orders of magnitude larger. An observed multichannel interference effect in the MOCC results will also be discussed.

Application of Hermitian time-dependent coupled-cluster response Ansätze of second order to excitation energies and frequency-dependent dipole polarizabilities

NASA Astrophysics Data System (ADS)

Wälz, Gero; Kats, Daniel; Usvyat, Denis; Korona, Tatiana; Schütz, Martin

2012-11-01

Linear-response methods, based on the time-dependent variational coupled-cluster or the unitary coupled-cluster model, and truncated at the second order according to the Møller-Plesset partitioning, i.e., the TD-VCC[2] and TD-UCC[2] linear-response methods, are presented and compared. For both of these methods a Hermitian eigenvalue problem has to be solved to obtain excitation energies and state eigenvectors. The excitation energies thus are guaranteed always to be real valued, and the eigenvectors are mutually orthogonal, in contrast to response theories based on “traditional” coupled-cluster models. It turned out that the TD-UCC[2] working equations for excitation energies and polarizabilities are equivalent to those of the second-order algebraic diagrammatic construction scheme ADC(2). Numerical tests are carried out by calculating TD-VCC[2] and TD-UCC[2] excitation energies and frequency-dependent dipole polarizabilities for several test systems and by comparing them to the corresponding values obtained from other second- and higher-order methods. It turns out that the TD-VCC[2] polarizabilities in the frequency regions away from the poles are of a similar accuracy as for other second-order methods, as expected from the perturbative analysis of the TD-VCC[2] polarizability expression. On the other hand, the TD-VCC[2] excitation energies are systematically too low relative to other second-order methods (including TD-UCC[2]). On the basis of these results and an analysis presented in this work, we conjecture that the perturbative expansion of the Jacobian converges more slowly for the TD-VCC formalism than for TD-UCC or for response theories based on traditional coupled-cluster models.

Electron collisions with coherently prepared atomic targets

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

Trajmar, S.; Kanik, I.; LeClair, L.R.

1998-02-01

The subject of electron scattering by laser-excited atoms is briefly reviewed. To demonstrate some aspects of these electron collision processes, the authors describe the procedures and the results of a joint experimental and theoretical study concerning elastic scattering by coherently excited {sup 138}Ba (...6s6p {sup 1}P{sub 1}) atoms. Examples of experimental and theoretical collision parameters and magnetic sublevel differential cross sections for elastic scattering are given and compared. The convergent close coupling calculations (with the neglect of spin-orbit interaction) are in good agreement with experiment at 20 eV impact energy and 10, 15 and 20{degree} scattering angles and can bemore » expected to yield reliable integral magnetic sublevel and alignment creation cross sections. The role of these quantities in plasma polarization spectroscopy is pointed out.« less

Low-energy electron scattering from atomic hydrogen. I. Ionization

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

Childers, J.G.; James, K.E. Jr.; Bray, Igor

2004-02-01

Absolute doubly differential cross sections for the ionization of atomic hydrogen by electron impact have been measured at energies ranging from near threshold to intermediate values. The measurements are normalized to the accurate differential cross section for the electron-impact excitation of the H 1 {sup 2}S{yields}2 {sup 2}S+2 {sup 2}P transition. These measurements were made possible through the use of a moveable target source which enables the collection of hydrogen energy loss spectra free of all backgrounds. The measurements cover the incident electron energy range of 14.6-40 eV and scattering angles from 12 deg. to 127 deg., and are inmore » very good agreement with the results of the latest theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Lovesick: How Couples’ Relationships Influence Health

PubMed Central

Kiecolt-Glaser, Janice K.; Wilson, Stephanie J.

2017-01-01

This review highlights recent advances in research addressing intimate partner relationships and health. Consideration of the strong mutual influences that the members of a couple have on each other's mental and physical health trajectories provides a new way to view the health implications of couples’ convergence or interdependence; marital closeness can have a clear downside when one partner has mental or physical health problems. Couples’ interconnectedness can also be leveraged to promote better treatment outcomes. Major themes addressed include the pivotal role of depression, as well as the importance of gender differences in the pathways from the marital relationship to physiological functioning and health. The health risks and benefits of support are weighed. Additionally, two prominent emerging paths from marital distress to poor health are emphasized: sleep problems, and metabolic alterations that promote obesity and its comorbidities. PMID:28301763

Further Examination of a Simplified Model for Positronium-Helium Scattering

NASA Technical Reports Server (NTRS)

DiRienzi, J.; Drachman, Richard J.

2012-01-01

While carrying out investigations on Ps-He scattering we realized that it would be possible to improve the results of a previous work on zero-energy scattering of ortho-positronium by helium atoms. The previous work used a model to account for exchange and also attempted to include the effect of short-range Coulomb interactions in the close-coupling approximation. The 3 terms that were then included did not produce a well-converged result but served to give some justification to the model. Now we improve the calculation by using a simple variational wave function, and derive a much better value of the scattering length. The new result is compared with other computed values, and when an approximate correction due to the van der Waals potential is included the total is consistent with an earlier conjecture.

Tandem robot control system and method for controlling mobile robots in tandem

DOEpatents

Hayward, David R.; Buttz, James H.; Shirey, David L.

2002-01-01

A control system for controlling mobile robots provides a way to control mobile robots, connected in tandem with coupling devices, to navigate across difficult terrain or in closed spaces. The mobile robots can be controlled cooperatively as a coupled system in linked mode or controlled individually as separate robots.

Why does MP2 work?

PubMed

Fink, Reinhold F

2016-11-14

We show analytically and numerically that the performance of second order Møller-Plesset (MP) perturbation theory (PT), coupled-cluster (CC) theory, and other perturbation theory approaches can be rationalized by analyzing the wavefunctions of these methods. While rather large deviations for the individual contributions of configurations to the electron correlation energy are found for MP wavefunctions, they profit from an advantageous and robust error cancellation: The absolute contribution to the correlation energy is generally underestimated for the critical excitations with small energy denominators and all other doubly excited configurations where the two excited electrons are coupled to a singlet. This is balanced by an overestimation of the contribution of triplet-coupled double excitations to the correlation energy. The even better performance of spin-component-scaled-MP2 theory is explained by a similar error compensation effect. The wavefunction analysis for the lowest singlet states of H 2 O, CH 2 , CO, and Cu + shows the predicted trends for MP methods, rapid but biased convergence of CC theory as well as the substantial potential of linearized CC, or retaining the excitation-degree (RE)-PT.

Zonal structure and variability of the Western Pacific dynamic warm pool edge in CMIP5

NASA Astrophysics Data System (ADS)

Brown, Jaclyn N.; Langlais, Clothilde; Maes, Christophe

2014-06-01

The equatorial edge of the Western Pacific Warm Pool is operationally identified by one isotherm ranging between 28° and 29 °C, chosen to align with the interannual variability of strong zonal salinity gradients and the convergence of zonal ocean currents. The simulation of this edge is examined in 19 models from the World Climate Research Program Coupled Model Intercomparison Project Phase 5 (CMIP5), over the historical period from 1950 to 2000. The dynamic warm pool edge (DWPE), where the zonal currents converge, is difficult to determine from limited observations and biased models. A new analysis technique is introduced where a proxy for DWPE is determined by the isotherm that most closely correlates with the movements of the strong salinity gradient. It can therefore be a different isotherm in each model. The DWPE is simulated much closer to observations than if a direct temperature-only comparison is made. Aspects of the DWPE remain difficult for coupled models to simulate including the mean longitude, the interannual excursions, and the zonal convergence of ocean currents. Some models have only very weak salinity gradients trapped to the western side of the basin making it difficult to even identify a DWPE. The model's DWPE are generally 1-2 °C cooler than observed. In line with theory, the magnitude of the zonal migrations of the DWPE are strongly related to the amplitudes of the Nino3.4 SST index. Nevertheless, a better simulation of the mean location of the DWPE does not necessarily improve the amplitude of a model's ENSO. It is also found that in a few models (CSIROMk3.6, inmcm and inmcm4-esm) the warm pool displacements result from a net heating or cooling rather than a zonal advection of warm water. The simulation of the DWPE has implications for ENSO dynamics when considering ENSO paradigms such as the delayed action oscillator mechanism, the Advective-Reflective oscillator, and the zonal-advective feedback. These are also discussed in the context of the CMIP5 simulations.

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

NASA Technical Reports Server (NTRS)

Hu, Fang Q.

1994-01-01

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

Atomic, Molecular, and Optical Physics: Optical Excitation Function of H(1s-2p) Produced by electron Impact from Threshold to 1.8 keV

NASA Technical Reports Server (NTRS)

James, G. K.; Slevin, J. A.; Shemansky, D. E.; McConkey, J. W.; Bray, I.; Dziczek, D.; Kanik, I.; Ajello, J. M.

1997-01-01

The optical excitation function of prompt Lyman-Alpha radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet mono- chromator system was used to measure the emitted Lyman-Alpha radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Statistical and known systematic uncertainties in our data range from +/- 4% near threshold to +/- 2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close- coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV-1.8 keV range. The present CCC calculations converge on the Bethe- Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV - 1.8 keV energy range.

Diagnosing MJO Destabilization and Propagation with the Moisture and MSE Budgets

NASA Astrophysics Data System (ADS)

Maloney, Eric; Wolding, Brandon

2015-04-01

Novel diagnostics obtained as an extension of empirical orthogonal function analysis are used as a composting basis to gain insight into MJO dynamics through examination of reanalysis moisture and moist static energy budgets. The net effect of vertical moisture advection and cloud processes was found to be a modest positive feedback to column moisture anomalies during both enhanced and suppressed phases of the MJO. This positive feedback is regionally strengthened by anomalous surface fluxes of latent heat. The modulation of horizontal synoptic scale eddy mixing acts as a negative feedback to column moisture anomalies, while anomalous winds acting against the mean state moisture gradient aid in eastward propagation. These processes act in a systematic fashion across the Indian Ocean and oceanic regions of the Maritime Continent. The ability to approximately close the MSE budget serves an important role in constraining the moisture budget, whose residual is several times larger than the total and horizontal advective moisture tendencies. Comparison with TRMM precipitation anomalies suggests that the moisture budget residual results from an underestimation by ERAi of variations in both total precipitation and vertical moisture advection associated with the MJO. The results of this study support the concept of the MJO as a moisture-mode. This analysis is extended to examine the impact of boundary layer convergence driven by MJO SST anomalies on the vertically-integrated moisture budget. Results from a coupled version of the SP-CAM suggest that SST-driven moisture convergence anomalies are of a sufficient amplitude to be important for MJO propagation and destabilization, and may help explain why coupled models produce better simulations of the MJO than uncoupled models.

A distributed approach to the OPF problem

NASA Astrophysics Data System (ADS)

Erseghe, Tomaso

2015-12-01

This paper presents a distributed approach to optimal power flow (OPF) in an electrical network, suitable for application in a future smart grid scenario where access to resource and control is decentralized. The non-convex OPF problem is solved by an augmented Lagrangian method, similar to the widely known ADMM algorithm, with the key distinction that penalty parameters are constantly increased. A (weak) assumption on local solver reliability is required to always ensure convergence. A certificate of convergence to a local optimum is available in the case of bounded penalty parameters. For moderate sized networks (up to 300 nodes, and even in the presence of a severe partition of the network), the approach guarantees a performance very close to the optimum, with an appreciably fast convergence speed. The generality of the approach makes it applicable to any (convex or non-convex) distributed optimization problem in networked form. In the comparison with the literature, mostly focused on convex SDP approximations, the chosen approach guarantees adherence to the reference problem, and it also requires a smaller local computational complexity effort.

Perception as a closed-loop convergence process.

PubMed

Ahissar, Ehud; Assa, Eldad

2016-05-09

Perception of external objects involves sensory acquisition via the relevant sensory organs. A widely-accepted assumption is that the sensory organ is the first station in a serial chain of processing circuits leading to an internal circuit in which a percept emerges. This open-loop scheme, in which the interaction between the sensory organ and the environment is not affected by its concurrent downstream neuronal processing, is strongly challenged by behavioral and anatomical data. We present here a hypothesis in which the perception of external objects is a closed-loop dynamical process encompassing loops that integrate the organism and its environment and converging towards organism-environment steady-states. We discuss the consistency of closed-loop perception (CLP) with empirical data and show that it can be synthesized in a robotic setup. Testable predictions are proposed for empirical distinction between open and closed loop schemes of perception.

Perception as a closed-loop convergence process

PubMed Central

Ahissar, Ehud; Assa, Eldad

2016-01-01

Perception of external objects involves sensory acquisition via the relevant sensory organs. A widely-accepted assumption is that the sensory organ is the first station in a serial chain of processing circuits leading to an internal circuit in which a percept emerges. This open-loop scheme, in which the interaction between the sensory organ and the environment is not affected by its concurrent downstream neuronal processing, is strongly challenged by behavioral and anatomical data. We present here a hypothesis in which the perception of external objects is a closed-loop dynamical process encompassing loops that integrate the organism and its environment and converging towards organism-environment steady-states. We discuss the consistency of closed-loop perception (CLP) with empirical data and show that it can be synthesized in a robotic setup. Testable predictions are proposed for empirical distinction between open and closed loop schemes of perception. DOI: http://dx.doi.org/10.7554/eLife.12830.001 PMID:27159238

Quality Assurance Policies and Practices in Scandinavian Higher Education Systems: Convergence or Different Paths?

ERIC Educational Resources Information Center

Kalpazidou Schmidt, Evanthia

2017-01-01

Because there is close cooperation on quality assurance in the Scandinavian countries, one would expect there to be convergence of quality assurance policies and practices in Scandinavian higher education. Few studies have analysed these quality assurance policies and practices from a comparative viewpoint. Based on empirical evidence produced in…

On the Character of the Zeros of Polynomials Relevant to the Small Curvature Approximation in Asymptotic Diffraction Theory

NASA Technical Reports Server (NTRS)

Pogorzelski, Ronald J.

1995-01-01

In dealing with the problem of estimating the high frequency coupling between two antennas mounted on a non-metallic aircraft skin, one is faced with approximation of the spectral integrals representing the propagation of rays along the geodesics of the surface between the antennas. When the antennas are sufficiently separated, the integrals can be conveniently represented as a rapidly convergent residue series. On the other hand, when the antennas are in close proximity, the residue series fails to converge rapidly and a power series representation proves to be efficacious. [Paknys and Wang, IEEE Trans. AP-35(3), 1987, 293-298]. When the effective surface impedance is not small, an intermediate region of separation appears in which neither the residue series nor the power series is effective. Recently, an asymptotic formalism was presented [Pogorzelski, National Radio Science Meeting, Boulder, CO, January 1995] which extends the earlier work of Bremmer [IRE Trans. AP-6, 1958, 267-272] and Wait curvature approximation' to the case of general (non-azimuthal) ray directions on the surface of a cylinder (excluding only axial propagation). Based on the formulation of Pearson [Radio Sci. 21(4), 1986] this asymptotic formalism provided a means of approximating the spectral integrals in the intermediate region of separation.

Fuel injection system and method of operating the same for an engine

DOEpatents

Topinka, Jennifer Ann [Niskayuna, NY; DeLancey, James Peter [Corinth, NY; Primus, Roy James [Niskayuna, NY; Pintgen, Florian Peter [Niskayuna, NY

2011-02-15

A fuel injector is coupled to an engine. The fuel injector includes an injection opening configured to vary in cross-section between a open state and a fully closed state. The fuel injector is configured to provide a plurality of discrete commanded fuel injections into an engine cylinder by modulating the size of the injection opening without completely closing the opening to the fully closed state.

Numerical solution of the exact cavity equations of motion for an unstable optical resonator.

PubMed

Bowers, M S; Moody, S E

1990-09-20

We solve numerically, we believe for the first time, the exact cavity equations of motion for a realistic unstable resonator with a simple gain saturation model. The cavity equations of motion, first formulated by Siegman ["Exact Cavity Equations for Lasers with Large Output Coupling," Appl. Phys. Lett. 36, 412-414 (1980)], and which we term the dynamic coupled modes (DCM) method of solution, solve for the full 3-D time dependent electric field inside the optical cavity by expanding the field in terms of the actual diffractive transverse eigenmodes of the bare (gain free) cavity with time varying coefficients. The spatially varying gain serves to couple the bare cavity transverse modes and to scatter power from mode to mode. We show that the DCM method numerically converges with respect to the number of eigenmodes in the basis set. The intracavity intensity in the numerical example shown reaches a steady state, and this steady state distribution is compared with that computed from the traditional Fox and Li approach using a fast Fourier transform propagation algorithm. The output wavefronts from both methods are quite similar, and the computed output powers agree to within 10%. The usefulness and advantages of using this method for predicting the output of a laser, especially pulsed lasers used for coherent detection, are discussed.

Backscattering and absorption coefficients for electrons: Solutions of invariant embedding transport equations using a method of convergence

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

Figueroa, C.; Brizuela, H.; Heluani, S. P.

2014-05-21

The backscattering coefficient is a magnitude whose measurement is fundamental for the characterization of materials with techniques that make use of particle beams and particularly when performing microanalysis. In this work, we report the results of an analytic method to calculate the backscattering and absorption coefficients of electrons in similar conditions to those of electron probe microanalysis. Starting on a five level states ladder model in 3D, we deduced a set of integro-differential coupled equations of the coefficients with a method know as invariant embedding. By means of a procedure proposed by authors, called method of convergence, two types ofmore » approximate solutions for the set of equations, namely complete and simple solutions, can be obtained. Although the simple solutions were initially proposed as auxiliary forms to solve higher rank equations, they turned out to be also useful for the estimation of the aforementioned coefficients. In previous reports, we have presented results obtained with the complete solutions. In this paper, we present results obtained with the simple solutions of the coefficients, which exhibit a good degree of fit with the experimental data. Both the model and the calculation method presented here can be generalized to other techniques that make use of different sorts of particle beams.« less

Predictions of thermal buckling strengths of hypersonic aircraft sandwich panels using minimum potential energy and finite element methods

NASA Technical Reports Server (NTRS)

Ko, William L.

1995-01-01

Thermal buckling characteristics of hypersonic aircraft sandwich panels of various aspect ratios were investigated. The panel is fastened at its four edges to the substructures under four different edge conditions and is subjected to uniform temperature loading. Minimum potential energy theory and finite element methods were used to calculate the panel buckling temperatures. The two methods gave fairly close buckling temperatures. However, the finite element method gave slightly lower buckling temperatures than those given by the minimum potential energy theory. The reasons for this slight discrepancy in eigensolutions are discussed in detail. In addition, the effect of eigenshifting on the eigenvalue convergence rate is discussed.

Five-equation and robust three-equation methods for solution verification of large eddy simulation

NASA Astrophysics Data System (ADS)

Dutta, Rabijit; Xing, Tao

2018-02-01

This study evaluates the recently developed general framework for solution verification methods for large eddy simulation (LES) using implicitly filtered LES of periodic channel flows at friction Reynolds number of 395 on eight systematically refined grids. The seven-equation method shows that the coupling error based on Hypothesis I is much smaller as compared with the numerical and modeling errors and therefore can be neglected. The authors recommend five-equation method based on Hypothesis II, which shows a monotonic convergence behavior of the predicted numerical benchmark ( S C ), and provides realistic error estimates without the need of fixing the orders of accuracy for either numerical or modeling errors. Based on the results from seven-equation and five-equation methods, less expensive three and four-equation methods for practical LES applications were derived. It was found that the new three-equation method is robust as it can be applied to any convergence types and reasonably predict the error trends. It was also observed that the numerical and modeling errors usually have opposite signs, which suggests error cancellation play an essential role in LES. When Reynolds averaged Navier-Stokes (RANS) based error estimation method is applied, it shows significant error in the prediction of S C on coarse meshes. However, it predicts reasonable S C when the grids resolve at least 80% of the total turbulent kinetic energy.

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.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics.

PubMed

Danel, J-F; Kazandjian, L; Zérah, G

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.; Zérah, G.

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Antiproton-impact ionization of hydrogen atom with Yukawa interaction

NASA Astrophysics Data System (ADS)

Jakimovski, Dragan; Grozdanov, Tasko P.; Janev, Ratko K.

2018-01-01

The process of ionization of hydrogen atom by antiproton impact is studied when the interparticle interactions in the system are described by screened interactions of Yukawa type. The collision dynamics is described by the semiclassical atomic-orbital close-coupling method in which the bound atomic states and positive energy continuum pseudostates are determined by diagonalization of target Hamiltonian in a sufficiently large even-tempered basis to ensure convergence of the results at each value of the screening length λ of the interaction. With decreasing the screening length, the bound states in the Yukawa potential become unbound, thus increasing the number of continuum pseudostates. At low collision energies, this leads to the increase of the ionization cross section. It is observed that the energies of pseudostates, generated by the exit of nl bound states in the continuum, at certain critical values λ nl c exhibit series of avoided crossings when λ is varied. The avoided crossings appear between the ( n + k) l and ( n + k + 1) l ( n = 1, 2, 3, … ; k = 0, 1, 2, …) states at screening lengths close to the critical screening length λ nl c . The avoided crossings become increasingly less pronounced with increasing n, k and l. The matrix elements for the ( n + k) l - ( n + k + 1) l transitions at the avoided crossings λ x,(n+k)l (n+k+1)l exhibit maxima and are reflected in the structure of the cross sections for population of the lower nl pseudostates. These structures are, however, smeared out in the total ionization cross section.

Comparison of Five System Identification Algorithms for Rotorcraft Higher Harmonic Control

NASA Technical Reports Server (NTRS)

Jacklin, Stephen A.

1998-01-01

This report presents an analysis and performance comparison of five system identification algorithms. The methods are presented in the context of identifying a frequency-domain transfer matrix for the higher harmonic control (HHC) of helicopter vibration. The five system identification algorithms include three previously proposed methods: (1) the weighted-least- squares-error approach (in moving-block format), (2) the Kalman filter method, and (3) the least-mean-squares (LMS) filter method. In addition there are two new ones: (4) a generalized Kalman filter method and (5) a generalized LMS filter method. The generalized Kalman filter method and the generalized LMS filter method were derived as extensions of the classic methods to permit identification by using more than one measurement per identification cycle. Simulation results are presented for conditions ranging from the ideal case of a stationary transfer matrix and no measurement noise to the more complex cases involving both measurement noise and transfer-matrix variation. Both open-loop identification and closed- loop identification were simulated. Closed-loop mode identification was more challenging than open-loop identification because of the decreasing signal-to-noise ratio as the vibration became reduced. The closed-loop simulation considered both local-model identification, with measured vibration feedback and global-model identification with feedback of the identified uncontrolled vibration. The algorithms were evaluated in terms of their accuracy, stability, convergence properties, computation speeds, and relative ease of implementation.

Learning from ISS-modular adaptive NN control of nonlinear strict-feedback systems.

PubMed

Wang, Cong; Wang, Min; Liu, Tengfei; Hill, David J

2012-10-01

This paper studies learning from adaptive neural control (ANC) for a class of nonlinear strict-feedback systems with unknown affine terms. To achieve the purpose of learning, a simple input-to-state stability (ISS) modular ANC method is first presented to ensure the boundedness of all the signals in the closed-loop system and the convergence of tracking errors in finite time. Subsequently, it is proven that learning with the proposed stable ISS-modular ANC can be achieved. The cascade structure and unknown affine terms of the considered systems make it very difficult to achieve learning using existing methods. To overcome these difficulties, the stable closed-loop system in the control process is decomposed into a series of linear time-varying (LTV) perturbed subsystems with the appropriate state transformation. Using a recursive design, the partial persistent excitation condition for the radial basis function neural network (NN) is established, which guarantees exponential stability of LTV perturbed subsystems. Consequently, accurate approximation of the closed-loop system dynamics is achieved in a local region along recurrent orbits of closed-loop signals, and learning is implemented during a closed-loop feedback control process. The learned knowledge is reused to achieve stability and an improved performance, thereby avoiding the tremendous repeated training process of NNs. Simulation studies are given to demonstrate the effectiveness of the proposed method.

Coupled Riccati equations for complex plane constraint

NASA Technical Reports Server (NTRS)

Strong, Kristin M.; Sesak, John R.

1991-01-01

A new Linear Quadratic Gaussian design method is presented which provides prescribed imaginary axis pole placement for optimal control and estimation systems. This procedure contributes another degree of design freedom to flexible spacecraft control. Current design methods which interject modal damping into the system tend to have little affect on modal frequencies, i.e., they predictably shift open plant poles horizontally in the complex plane to form the closed loop controller or estimator pole constellation, but make little provision for vertical (imaginary axis) pole shifts. Imaginary axis shifts which reduce the closed loop model frequencies (the bandwidths) are desirable since they reduce the sensitivity of the system to noise disturbances. The new method drives the closed loop modal frequencies to predictable (specified) levels, frequencies as low as zero rad/sec (real axis pole placement) can be achieved. The design procedure works through rotational and translational destabilizations of the plant, and a coupling of two independently solved algebraic Riccati equations through a structured state weighting matrix. Two new concepts, gain transference and Q equivalency, are introduced and their use shown.

Primal-dual convex optimization in large deformation diffeomorphic metric mapping: LDDMM meets robust regularizers

NASA Astrophysics Data System (ADS)

Hernandez, Monica

2017-12-01

This paper proposes a method for primal-dual convex optimization in variational large deformation diffeomorphic metric mapping problems formulated with robust regularizers and robust image similarity metrics. The method is based on Chambolle and Pock primal-dual algorithm for solving general convex optimization problems. Diagonal preconditioning is used to ensure the convergence of the algorithm to the global minimum. We consider three robust regularizers liable to provide acceptable results in diffeomorphic registration: Huber, V-Huber and total generalized variation. The Huber norm is used in the image similarity term. The primal-dual equations are derived for the stationary and the non-stationary parameterizations of diffeomorphisms. The resulting algorithms have been implemented for running in the GPU using Cuda. For the most memory consuming methods, we have developed a multi-GPU implementation. The GPU implementations allowed us to perform an exhaustive evaluation study in NIREP and LPBA40 databases. The experiments showed that, for all the considered regularizers, the proposed method converges to diffeomorphic solutions while better preserving discontinuities at the boundaries of the objects compared to baseline diffeomorphic registration methods. In most cases, the evaluation showed a competitive performance for the robust regularizers, close to the performance of the baseline diffeomorphic registration methods.

An approximate block Newton method for coupled iterations of nonlinear solvers: Theory and conjugate heat transfer applications

NASA Astrophysics Data System (ADS)

Yeckel, Andrew; Lun, Lisa; Derby, Jeffrey J.

2009-12-01

A new, approximate block Newton (ABN) method is derived and tested for the coupled solution of nonlinear models, each of which is treated as a modular, black box. Such an approach is motivated by a desire to maintain software flexibility without sacrificing solution efficiency or robustness. Though block Newton methods of similar type have been proposed and studied, we present a unique derivation and use it to sort out some of the more confusing points in the literature. In particular, we show that our ABN method behaves like a Newton iteration preconditioned by an inexact Newton solver derived from subproblem Jacobians. The method is demonstrated on several conjugate heat transfer problems modeled after melt crystal growth processes. These problems are represented by partitioned spatial regions, each modeled by independent heat transfer codes and linked by temperature and flux matching conditions at the boundaries common to the partitions. Whereas a typical block Gauss-Seidel iteration fails about half the time for the model problem, quadratic convergence is achieved by the ABN method under all conditions studied here. Additional performance advantages over existing methods are demonstrated and discussed.

Modeling and simulation of ocean wave propagation using lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Nuraiman, Dian

2017-10-01

In this paper, we present on modeling and simulation of ocean wave propagation from the deep sea to the shoreline. This requires high computational cost for simulation with large domain. We propose to couple a 1D shallow water equations (SWE) model with a 2D incompressible Navier-Stokes equations (NSE) model in order to reduce the computational cost. The coupled model is solved using the lattice Boltzmann method (LBM) with the lattice Bhatnagar-Gross-Krook (BGK) scheme. Additionally, a special method is implemented to treat the complex behavior of free surface close to the shoreline. The result shows the coupled model can reduce computational cost significantly compared to the full NSE model.

A discontinuous Galerkin method for poroelastic wave propagation: The two-dimensional case

NASA Astrophysics Data System (ADS)

Dudley Ward, N. F.; Lähivaara, T.; Eveson, S.

2017-12-01

In this paper, we consider a high-order discontinuous Galerkin (DG) method for modelling wave propagation in coupled poroelastic-elastic media. The upwind numerical flux is derived as an exact solution for the Riemann problem including the poroelastic-elastic interface. Attenuation mechanisms in both Biot's low- and high-frequency regimes are considered. The current implementation supports non-uniform basis orders which can be used to control the numerical accuracy element by element. In the numerical examples, we study the convergence properties of the proposed DG scheme and provide experiments where the numerical accuracy of the scheme under consideration is compared to analytic and other numerical solutions.

Generalized fictitious methods for fluid-structure interactions: Analysis and simulations

NASA Astrophysics Data System (ADS)

Yu, Yue; Baek, Hyoungsu; Karniadakis, George Em

2013-07-01

We present a new fictitious pressure method for fluid-structure interaction (FSI) problems in incompressible flow by generalizing the fictitious mass and damping methods we published previously in [1]. The fictitious pressure method involves modification of the fluid solver whereas the fictitious mass and damping methods modify the structure solver. We analyze all fictitious methods for simplified problems and obtain explicit expressions for the optimal reduction factor (convergence rate index) at the FSI interface [2]. This analysis also demonstrates an apparent similarity of fictitious methods to the FSI approach based on Robin boundary conditions, which have been found to be very effective in FSI problems. We implement all methods, including the semi-implicit Robin based coupling method, in the context of spectral element discretization, which is more sensitive to temporal instabilities than low-order methods. However, the methods we present here are simple and general, and hence applicable to FSI based on any other spatial discretization. In numerical tests, we verify the selection of optimal values for the fictitious parameters for simplified problems and for vortex-induced vibrations (VIV) even at zero mass ratio ("for-ever-resonance"). We also develop an empirical a posteriori analysis for complex geometries and apply it to 3D patient-specific flexible brain arteries with aneurysms for very large deformations. We demonstrate that the fictitious pressure method enhances stability and convergence, and is comparable or better in most cases to the Robin approach or the other fictitious methods.

Finite volume multigrid method of the planar contraction flow of a viscoelastic fluid

NASA Astrophysics Data System (ADS)

Moatssime, H. Al; Esselaoui, D.; Hakim, A.; Raghay, S.

2001-08-01

This paper reports on a numerical algorithm for the steady flow of viscoelastic fluid. The conservative and constitutive equations are solved using the finite volume method (FVM) with a hybrid scheme for the velocities and first-order upwind approximation for the viscoelastic stress. A non-uniform staggered grid system is used. The iterative SIMPLE algorithm is employed to relax the coupled momentum and continuity equations. The non-linear algebraic equations over the flow domain are solved iteratively by the symmetrical coupled Gauss-Seidel (SCGS) method. In both, the full approximation storage (FAS) multigrid algorithm is used. An Oldroyd-B fluid model was selected for the calculation. Results are reported for planar 4:1 abrupt contraction at various Weissenberg numbers. The solutions are found to be stable and smooth. The solutions show that at high Weissenberg number the domain must be long enough. The convergence of the method has been verified with grid refinement. All the calculations have been performed on a PC equipped with a Pentium III processor at 550 MHz. Copyright

Position and attitude tracking control for a quadrotor UAV.

PubMed

Xiong, Jing-Jing; Zheng, En-Hui

2014-05-01

A synthesis control method is proposed to perform the position and attitude tracking control of the dynamical model of a small quadrotor unmanned aerial vehicle (UAV), where the dynamical model is underactuated, highly-coupled and nonlinear. Firstly, the dynamical model is divided into a fully actuated subsystem and an underactuated subsystem. Secondly, a controller of the fully actuated subsystem is designed through a novel robust terminal sliding mode control (TSMC) algorithm, which is utilized to guarantee all state variables converge to their desired values in short time, the convergence time is so small that the state variables are acted as time invariants in the underactuated subsystem, and, a controller of the underactuated subsystem is designed via sliding mode control (SMC), in addition, the stabilities of the subsystems are demonstrated by Lyapunov theory, respectively. Lastly, in order to demonstrate the robustness of the proposed control method, the aerodynamic forces and moments and air drag taken as external disturbances are taken into account, the obtained simulation results show that the synthesis control method has good performance in terms of position and attitude tracking when faced with external disturbances. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

Comparative Analysis of Particle Swarm and Differential Evolution via Tuning on Ultrasmall Titanium Oxide Nanoclusters

NASA Astrophysics Data System (ADS)

Inclan, Eric; Lassester, Jack; Geohegan, David; Yoon, Mina

Optimization algorithms (OA) coupled with numerical methods enable researchers to identify and study (meta) stable nanoclusters without the control restrictions of empirical methods. An algorithm's performance is governed by two factors: (1) its compatibility with an objective function, (2) the dimension of a design space, which increases with cluster size. Although researchers often tune an algorithm's user-defined parameters (UDP), tuning is not guaranteed to improve performance. In this research, Particle Swarm (PSO) and Differential Evolution (DE), are compared by tuning their UDP in a multi-objective optimization environment (MOE). Combined with a Kolmogorov Smirnov test for statistical significance, the MOE enables the study of the Pareto Front (PF), made of the UDP settings that trade-off between best performance in energy minimization (``effectiveness'') based on force-field potential energy, and best convergence rate (``efficiency''). By studying the PF, this research finds that UDP values frequently suggested in the literature do not provide best effectiveness for these methods. Additionally, monotonic convergence is found to significantly improve efficiency without sacrificing effectiveness for very small systems, suggesting better compatibility. Work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Electron capture in collisions of S4+ with atomic hydrogen

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-06-01

Charge transfer processes due to collisions of ground state S4+(3s2 1S) ions with atomic hydrogen are investigated for energies between 1 meV u-1 and 10 MeV u-1 using the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially stripped S3+ excited classical states. Hydrogen target isotope effects are explored and rate coefficients for temperatures between 100 and 106 K are also presented.

Charge Exchange of Ne^9+ for X-ray Emission

NASA Astrophysics Data System (ADS)

Lyons, David

2016-01-01

Using the molecular-orbital close-coupling (MOCC) method, single electron capture (SEC) cross sections were computed for Ne^9+ colliding with H.Potential energies and nonadiabatic couplings were calculated and used to obtain the MOCC cross sections which are final-quantum-state-resolved including a separation of singlet and triplet states. Atomic-orbital close-coupling, classical trajectory Monte Carlo, and multichannel Landau-Zener (MCLZ) calculations are also performed. Cross sections for more complicated targets including He, H2, N2, H2O, CO, and CO2, were obtained with the MCLZ method. The SEC results are compared with experimental and other theoretical data, where available. The SEC cross sections are being used in cascade models to predict X-ray emission spectra relevant to solar systemand astrophysical environments.D. Lyons, R. S. Cumbee, P. D. Mullen, P. C. Stancil (UGA), D. R. Schultz (UNT), P. Liebermann (Wuppertal Univ.),R. Buenker (NCSU).This work was partially supported by NASA grant NNX09AC46G.

Excellence of numerical differentiation method in calculating the coefficients of high temperature series expansion of the free energy and convergence problem of the expansion

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

Zhou, S., E-mail: chixiayzsq@yahoo.com; Solana, J. R.

2014-12-28

In this paper, it is shown that the numerical differentiation method in performing the coupling parameter series expansion [S. Zhou, J. Chem. Phys. 125, 144518 (2006); AIP Adv. 1, 040703 (2011)] excels at calculating the coefficients a{sub i} of hard sphere high temperature series expansion (HS-HTSE) of the free energy. Both canonical ensemble and isothermal-isobaric ensemble Monte Carlo simulations for fluid interacting through a hard sphere attractive Yukawa (HSAY) potential with extremely short ranges and at very low temperatures are performed, and the resulting two sets of data of thermodynamic properties are in excellent agreement with each other, and wellmore » qualified to be used for assessing convergence of the HS-HTSE for the HSAY fluid. Results of valuation are that (i) by referring to the results of a hard sphere square well fluid [S. Zhou, J. Chem. Phys. 139, 124111 (2013)], it is found that existence of partial sum limit of the high temperature series expansion series and consistency between the limit value and the true solution depend on both the potential shapes and temperatures considered. (ii) For the extremely short range HSAY potential, the HS-HTSE coefficients a{sub i} falls rapidly with the order i, and the HS-HTSE converges from fourth order; however, it does not converge exactly to the true solution at reduced temperatures lower than 0.5, wherein difference between the partial sum limit of the HS-HTSE series and the simulation result tends to become more evident. Something worth mentioning is that before the convergence order is reached, the preceding truncation is always improved by the succeeding one, and the fourth- and higher-order truncations give the most dependable and qualitatively always correct thermodynamic results for the HSAY fluid even at low reduced temperatures to 0.25.« less

Variable input observer for structural health monitoring of high-rate systems

NASA Astrophysics Data System (ADS)

Hong, Jonathan; Laflamme, Simon; Cao, Liang; Dodson, Jacob

2017-02-01

The development of high-rate structural health monitoring methods is intended to provide damage detection on timescales of 10 µs -10ms where speed of detection is critical to maintain structural integrity. Here, a novel Variable Input Observer (VIO) coupled with an adaptive observer is proposed as a potential solution for complex high-rate problems. The VIO is designed to adapt its input space based on real-time identification of the system's essential dynamics. By selecting appropriate time-delayed coordinates defined by both a time delay and an embedding dimension, the proper input space is chosen which allows more accurate estimations of the current state and a reduction of the convergence rate. The optimal time-delay is estimated based on mutual information, and the embedding dimension is based on false nearest neighbors. A simulation of the VIO is conducted on a two degree-of-freedom system with simulated damage. Results are compared with an adaptive Luenberger observer, a fixed time-delay observer, and a Kalman Filter. Under its preliminary design, the VIO converges significantly faster than the Luenberger and fixed observer. It performed similarly to the Kalman Filter in terms of convergence, but with greater accuracy.

A fast global fitting algorithm for fluorescence lifetime imaging microscopy based on image segmentation.

PubMed

Pelet, S; Previte, M J R; Laiho, L H; So, P T C

2004-10-01

Global fitting algorithms have been shown to improve effectively the accuracy and precision of the analysis of fluorescence lifetime imaging microscopy data. Global analysis performs better than unconstrained data fitting when prior information exists, such as the spatial invariance of the lifetimes of individual fluorescent species. The highly coupled nature of global analysis often results in a significantly slower convergence of the data fitting algorithm as compared with unconstrained analysis. Convergence speed can be greatly accelerated by providing appropriate initial guesses. Realizing that the image morphology often correlates with fluorophore distribution, a global fitting algorithm has been developed to assign initial guesses throughout an image based on a segmentation analysis. This algorithm was tested on both simulated data sets and time-domain lifetime measurements. We have successfully measured fluorophore distribution in fibroblasts stained with Hoechst and calcein. This method further allows second harmonic generation from collagen and elastin autofluorescence to be differentiated in fluorescence lifetime imaging microscopy images of ex vivo human skin. On our experimental measurement, this algorithm increased convergence speed by over two orders of magnitude and achieved significantly better fits. Copyright 2004 Biophysical Society

Physics-Based Preconditioning of a Compressible Flow Solver for Large-Scale Simulations of Additive Manufacturing Processes

NASA Astrophysics Data System (ADS)

Weston, Brian; Nourgaliev, Robert; Delplanque, Jean-Pierre

2017-11-01

We present a new block-based Schur complement preconditioner for simulating all-speed compressible flow with phase change. The conservation equations are discretized with a reconstructed Discontinuous Galerkin method and integrated in time with fully implicit time discretization schemes. The resulting set of non-linear equations is converged using a robust Newton-Krylov framework. Due to the stiffness of the underlying physics associated with stiff acoustic waves and viscous material strength effects, we solve for the primitive-variables (pressure, velocity, and temperature). To enable convergence of the highly ill-conditioned linearized systems, we develop a physics-based preconditioner, utilizing approximate block factorization techniques to reduce the fully-coupled 3×3 system to a pair of reduced 2×2 systems. We demonstrate that our preconditioned Newton-Krylov framework converges on very stiff multi-physics problems, corresponding to large CFL and Fourier numbers, with excellent algorithmic and parallel scalability. Results are shown for the classic lid-driven cavity flow problem as well as for 3D laser-induced phase change. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Data-based virtual unmodeled dynamics driven multivariable nonlinear adaptive switching control.

PubMed

Chai, Tianyou; Zhang, Yajun; Wang, Hong; Su, Chun-Yi; Sun, Jing

2011-12-01

For a complex industrial system, its multivariable and nonlinear nature generally make it very difficult, if not impossible, to obtain an accurate model, especially when the model structure is unknown. The control of this class of complex systems is difficult to handle by the traditional controller designs around their operating points. This paper, however, explores the concepts of controller-driven model and virtual unmodeled dynamics to propose a new design framework. The design consists of two controllers with distinct functions. First, using input and output data, a self-tuning controller is constructed based on a linear controller-driven model. Then the output signals of the controller-driven model are compared with the true outputs of the system to produce so-called virtual unmodeled dynamics. Based on the compensator of the virtual unmodeled dynamics, the second controller based on a nonlinear controller-driven model is proposed. Those two controllers are integrated by an adaptive switching control algorithm to take advantage of their complementary features: one offers stabilization function and another provides improved performance. The conditions on the stability and convergence of the closed-loop system are analyzed. Both simulation and experimental tests on a heavily coupled nonlinear twin-tank system are carried out to confirm the effectiveness of the proposed method.

System identification of closed-loop cardiovascular control: effects of posture and autonomic blockade

NASA Technical Reports Server (NTRS)

Mullen, T. J.; Appel, M. L.; Mukkamala, R.; Mathias, J. M.; Cohen, R. J.

1997-01-01

We applied system identification to the analysis of fluctuations in heart rate (HR), arterial blood pressure (ABP), and instantaneous lung volume (ILV) to characterize quantitatively the physiological mechanisms responsible for the couplings between these variables. We characterized two autonomically mediated coupling mechanisms [the heart rate baroreflex (HR baroreflex) and respiratory sinus arrhythmia (ILV-HR)] and two mechanically mediated coupling mechanisms [the blood pressure wavelet generated with each cardiac contraction (circulatory mechanics) and the direct mechanical effects of respiration on blood pressure (ILV-->ABP)]. We evaluated the method in humans studied in the supine and standing postures under control conditions and under conditions of beta-sympathetic and parasympathetic pharmacological blockades. Combined beta-sympathetic and parasympathetic blockade abolished the autonomically mediated couplings while preserving the mechanically mediated coupling. Selective autonomic blockade and postural changes also altered the couplings in a manner consistent with known physiological mechanisms. System identification is an "inverse-modeling" technique that provides a means for creating a closed-loop model of cardiovascular regulation for an individual subject without altering the underlying physiological control mechanisms.

NMR-based diffusion pore imaging by double wave vector measurements.

PubMed

Kuder, Tristan Anselm; Laun, Frederik Bernd

2013-09-01

One main interest of nuclear magnetic resonance (NMR) diffusion experiments is the investigation of boundaries such as cell membranes hindering the diffusion process. NMR diffusion measurements allow collecting the signal from the whole sample. This mainly eliminates the problem of vanishing signal at increasing resolution. It has been a longstanding question if, in principle, the exact shape of closed pores can be determined by NMR diffusion measurements. In this work, we present a method using short diffusion gradient pulses only, which is able to reveal the shape of arbitrary closed pores without relying on a priori knowledge. In comparison to former approaches, the method has reduced demands on relaxation times due to faster convergence to the diffusion long-time limit and allows for a more flexible NMR sequence design, because, e.g., stimulated echoes can be used. Copyright © 2012 Wiley Periodicals, Inc.

Studying the precision of ray tracing techniques with Szekeres models

NASA Astrophysics Data System (ADS)

Koksbang, S. M.; Hannestad, S.

2015-07-01

The simplest standard ray tracing scheme employing the Born and Limber approximations and neglecting lens-lens coupling is used for computing the convergence along individual rays in mock N-body data based on Szekeres swiss cheese and onion models. The results are compared with the exact convergence computed using the exact Szekeres metric combined with the Sachs formalism. A comparison is also made with an extension of the simple ray tracing scheme which includes the Doppler convergence. The exact convergence is reproduced very precisely as the sum of the gravitational and Doppler convergences along rays in Lemaitre-Tolman-Bondi swiss cheese and single void models. This is not the case when the swiss cheese models are based on nonsymmetric Szekeres models. For such models, there is a significant deviation between the exact and ray traced paths and hence also the corresponding convergences. There is also a clear deviation between the exact and ray tracing results obtained when studying both nonsymmetric and spherically symmetric Szekeres onion models.

Rotational quenching of H2CO by molecular hydrogen: cross-sections, rates and pressure broadening

NASA Astrophysics Data System (ADS)

Wiesenfeld, L.; Faure, A.

2013-07-01

We compute the rotational quenching rates of the first 81 rotational levels of ortho- and para-H2CO in collision with ortho- and para-H2, for a temperature range of 10-300 K. We make use of the quantum close-coupling and coupled-state scattering methods combined with the high accuracy potential energy surface of Troscompt et al. Rates are significantly different from the scaled rates of H2CO in collision with He; consequently, critical densities are notably lower. We compare a full close-coupling computation of pressure broadening cross-sections with experimental data and show that our results are compatible with the low-temperature measurements of Mengel & De Lucia, for a spin temperature of H2 around 50 K.

Weighted least squares phase unwrapping based on the wavelet transform

NASA Astrophysics Data System (ADS)

Chen, Jiafeng; Chen, Haiqin; Yang, Zhengang; Ren, Haixia

2007-01-01

The weighted least squares phase unwrapping algorithm is a robust and accurate method to solve phase unwrapping problem. This method usually leads to a large sparse linear equation system. Gauss-Seidel relaxation iterative method is usually used to solve this large linear equation. However, this method is not practical due to its extremely slow convergence. The multigrid method is an efficient algorithm to improve convergence rate. However, this method needs an additional weight restriction operator which is very complicated. For this reason, the multiresolution analysis method based on the wavelet transform is proposed. By applying the wavelet transform, the original system is decomposed into its coarse and fine resolution levels and an equivalent equation system with better convergence condition can be obtained. Fast convergence in separate coarse resolution levels speeds up the overall system convergence rate. The simulated experiment shows that the proposed method converges faster and provides better result than the multigrid method.

Trophic divergence despite morphological convergence in a continental radiation of snakes

PubMed Central

Grundler, Michael C.; Rabosky, Daniel L.

2014-01-01

Ecological and phenotypic convergence is a potential outcome of adaptive radiation in response to ecological opportunity. However, a number of factors may limit convergence during evolutionary radiations, including interregional differences in biogeographic history and clade-specific constraints on form and function. Here, we demonstrate that a single clade of terrestrial snakes from Australia—the oxyuranine elapids—exhibits widespread morphological convergence with a phylogenetically diverse and distantly related assemblage of snakes from North America. Australian elapids have evolved nearly the full spectrum of phenotypic modalities that occurs among North American snakes. Much of the convergence appears to involve the recurrent evolution of stereotyped morphologies associated with foraging mode, locomotion and habitat use. By contrast, analysis of snake diets indicates striking divergence in feeding ecology between these faunas, partially reflecting regional differences in ecological allometry between Australia and North America. Widespread phenotypic convergence with the North American snake fauna coupled with divergence in feeding ecology are clear examples of how independent continental radiations may converge along some ecological axes yet differ profoundly along others. PMID:24920479

Trophic divergence despite morphological convergence in a continental radiation of snakes.

PubMed

Grundler, Michael C; Rabosky, Daniel L

2014-07-22

Ecological and phenotypic convergence is a potential outcome of adaptive radiation in response to ecological opportunity. However, a number of factors may limit convergence during evolutionary radiations, including interregional differences in biogeographic history and clade-specific constraints on form and function. Here, we demonstrate that a single clade of terrestrial snakes from Australia--the oxyuranine elapids--exhibits widespread morphological convergence with a phylogenetically diverse and distantly related assemblage of snakes from North America. Australian elapids have evolved nearly the full spectrum of phenotypic modalities that occurs among North American snakes. Much of the convergence appears to involve the recurrent evolution of stereotyped morphologies associated with foraging mode, locomotion and habitat use. By contrast, analysis of snake diets indicates striking divergence in feeding ecology between these faunas, partially reflecting regional differences in ecological allometry between Australia and North America. Widespread phenotypic convergence with the North American snake fauna coupled with divergence in feeding ecology are clear examples of how independent continental radiations may converge along some ecological axes yet differ profoundly along others. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

DOE PAGES

Edman, Jacob P.; Romps, David M.

2015-03-18

Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmore » WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.« less

Extension of a GIS procedure for calculating the RUSLE equation LS factor

NASA Astrophysics Data System (ADS)

Zhang, Hongming; Yang, Qinke; Li, Rui; Liu, Qingrui; Moore, Demie; He, Peng; Ritsema, Coen J.; Geissen, Violette

2013-03-01

The Universal Soil Loss Equation (USLE) and revised USLE (RUSLE) are often used to estimate soil erosion at regional landscape scales, however a major limitation is the difficulty in extracting the LS factor. The geographic information system-based (GIS-based) methods which have been developed for estimating the LS factor for USLE and RUSLE also have limitations. The unit contributing area-based estimation method (UCA) converts slope length to unit contributing area for considering two-dimensional topography, however is not able to predict the different zones of soil erosion and deposition. The flowpath and cumulative cell length-based method (FCL) overcomes this disadvantage but does not consider channel networks and flow convergence in two-dimensional topography. The purpose of this research was to overcome these limitations and extend the FCL method through inclusion of channel networks and convergence flow. We developed LS-TOOL in Microsoft's.NET environment using C♯ with a user-friendly interface. Comparing the LS factor calculated with the three methodologies (UCA, FCL and LS-TOOL), LS-TOOL delivers encouraging results. In particular, LS-TOOL uses breaks in slope identified from the DEM to locate soil erosion and deposition zones, channel networks and convergence flow areas. Comparing slope length and LS factor values generated using LS-TOOL with manual methods, LS-TOOL corresponds more closely with the reality of the Xiannangou catchment than results using UCA or FCL. The LS-TOOL algorithm can automatically calculate slope length, slope steepness, L factor, S factor, and LS factors, providing the results as ASCII files which can be easily used in some GIS software. This study is an important step forward in conducting more accurate large area erosion evaluation.

Accelerating Approximate Bayesian Computation with Quantile Regression: application to cosmological redshift distributions

NASA Astrophysics Data System (ADS)

Kacprzak, T.; Herbel, J.; Amara, A.; Réfrégier, A.

2018-02-01

Approximate Bayesian Computation (ABC) is a method to obtain a posterior distribution without a likelihood function, using simulations and a set of distance metrics. For that reason, it has recently been gaining popularity as an analysis tool in cosmology and astrophysics. Its drawback, however, is a slow convergence rate. We propose a novel method, which we call qABC, to accelerate ABC with Quantile Regression. In this method, we create a model of quantiles of distance measure as a function of input parameters. This model is trained on a small number of simulations and estimates which regions of the prior space are likely to be accepted into the posterior. Other regions are then immediately rejected. This procedure is then repeated as more simulations are available. We apply it to the practical problem of estimation of redshift distribution of cosmological samples, using forward modelling developed in previous work. The qABC method converges to nearly same posterior as the basic ABC. It uses, however, only 20% of the number of simulations compared to basic ABC, achieving a fivefold gain in execution time for our problem. For other problems the acceleration rate may vary; it depends on how close the prior is to the final posterior. We discuss possible improvements and extensions to this method.

Traders' behavioral coupling and market phase transition

NASA Astrophysics Data System (ADS)

Ma, Rong; Zhang, Yin; Li, Honggang

2017-11-01

Traditional economic theory is based on the assumption that traders are completely independent and rational; however, trading behavior in the real market is often coupled by various factors. This paper discusses behavioral coupling based on the stock index in the stock market, focusing on the convergence of traders' behavior, its effect on the correlation of stock returns and market volatility. We find that the behavioral consensus in the stock market, the correlation degree of stock returns, and the market volatility all exhibit significant phase transitions with stronger coupling.

Coupled climate impacts of the Drake Passage and the Panama Seaway

NASA Astrophysics Data System (ADS)

Yang, Simon; Galbraith, Eric; Palter, Jaime

2014-07-01

Tectonically-active gateways between ocean basins have modified ocean circulation over Earth history. Today, the Atlantic and Pacific are directly connected via the Drake Passage, which forms a barrier to the time-mean geostrophic transport between the subtropics and Antarctica. In contrast, during the warm early Cenozoic era, when Antarctica was ice-free, the Drake Passage was closed. Instead, at that time, the separation of North and South America provided a tropical seaway between the Atlantic and Pacific that remained open until the Isthmus of Panama formed in the relatively recent geological past. Ocean circulation models have previously been used to explore the individual impacts of the Drake Passage and the Panama Seaway, but rarely have the two gateways been considered together, and most explorations have used very simple atmospheric models. Here we use a coupled ocean-ice-atmosphere model (GFDL's CM2Mc), to simulate the impacts of a closed Drake Passage both with and without a Panama Seaway. We find that the climate response to a closed Drake Passage is relatively small when the Panama Seaway is absent, similar to prior studies, although the coupling to a dynamical atmosphere does increase the temperature change. However, with a Panama Seaway, closing Drake Passage has a much larger effect, due to the cessation of deep water formation in the northern hemisphere. Both gateways alter the transport of salt by ocean circulation, with the Panama Seaway allowing fresh Pacific water to be imported to the North Atlantic, and the Drake Passage preventing the flow of saline subtropical water to the circum-Antarctic, a flow that is particularly strong when the Panama Seaway is open. Thus, with a Panama Seaway and a closed Drake Passage, the Southern Ocean tends to be relatively salty, while the North Atlantic tends to be relatively fresh, such that the deep ocean is ventilated from the circum-Antarctic. Ensuing changes in the ocean heat transport drive a bi-polar shift of surface ocean temperatures, and the Intertropical Convergence Zone migrates toward the warmer southern hemisphere. The response of clouds to changes in surface ocean temperatures amplifies the climate response, resulting in temperature changes of up to 9 °C over Antarctica, even in the absence of land-ice feedbacks. These results emphasize the importance of tectonic gateways to the climate history of the Cenozoic, and support a role for ocean circulation changes in the glaciation of Antarctica.

Three-dimensional full waveform inversion of short-period teleseismic wavefields based upon the SEM-DSM hybrid method

NASA Astrophysics Data System (ADS)

Monteiller, Vadim; Chevrot, Sébastien; Komatitsch, Dimitri; Wang, Yi

2015-08-01

We present a method for high-resolution imaging of lithospheric structures based on full waveform inversion of teleseismic waveforms. We model the propagation of seismic waves using our recently developed direct solution method/spectral-element method hybrid technique, which allows us to simulate the propagation of short-period teleseismic waves through a regional 3-D model. We implement an iterative quasi-Newton method based upon the L-BFGS algorithm, where the gradient of the misfit function is computed using the adjoint-state method. Compared to gradient or conjugate-gradient methods, the L-BFGS algorithm has a much faster convergence rate. We illustrate the potential of this method on a synthetic test case that consists of a crustal model with a crustal discontinuity at 25 km depth and a sharp Moho jump. This model contains short- and long-wavelength heterogeneities along the lateral and vertical directions. The iterative inversion starts from a smooth 1-D model derived from the IASP91 reference Earth model. We invert both radial and vertical component waveforms, starting from long-period signals filtered at 10 s and gradually decreasing the cut-off period down to 1.25 s. This multiscale algorithm quickly converges towards a model that is very close to the true model, in contrast to inversions involving short-period waveforms only, which always get trapped into a local minimum of the cost function.

A method to calculate synthetic waveforms in stratified VTI media

NASA Astrophysics Data System (ADS)

Wang, W.; Wen, L.

2012-12-01

Transverse isotropy with a vertical axis of symmetry (VTI) may be an important material property in the Earth's interior. In this presentation, we develop a method to calculate synthetic seismograms for wave propagation in stratified VTI media. Our method is based on the generalized reflection and transmission method (GRTM) (Luco & Apsel 1983). We extend it to transversely isotropic VTI media. GRTM has the advantage of remaining stable in high frequency calculations compared to the Haskell Matrix method (Haskell 1964), which explicitly excludes the exponential growth terms in the propagation matrix and is limited to low frequency computation. In the implementation, we also improve GRTM in two aspects. 1) We apply the Shanks transformation (Bender & Orszag 1999) to improve the convergence rate of convergence. This improvement is especially important when the depths of source and receiver are close. 2) We adopt a self-adaptive Simpson integration method (Chen & Zhang 2001) in the discrete wavenumber integration so that the integration can still be efficiently carried out at large epicentral distances. Because the calculation is independent in each frequency, the program can also be effectively implemented in parallel computing. Our method provides a powerful tool to synthesize broadband seismograms of VIT media at a large epicenter distance range. We will present examples of using the method to study possible transverse isotropy in the upper mantle and the lowermost mantle.

Optical potential from first principles

DOE PAGES

Rotureau, J.; Danielewicz, P.; Hagen, G.; ...

2017-02-15

Here, we develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green’s function approach with the coupled-cluster method. To deal with the poles of the Green’s function along the real energy axis we employ a Berggren basis in the complex energy plane combined with the Lanczos method. Using this approach, we perform a proof-of-principle calculation of the optical potential for the elastic neutron scattering on 16O. For the computation of the ground-state of 16O, we use the coupled-cluster method in the singles-and-doubles approximation, while for themore » A ±1 nuclei we use particle-attached/removed equation-of-motion method truncated at two-particle-one-hole and one-particle-two-hole excitations, respectively. We verify the convergence of the optical potential and scattering phase shifts with respect to the model-space size and the number of discretized complex continuum states. We also investigate the absorptive component of the optical potential (which reflects the opening of inelastic channels) by computing its imaginary volume integral and find an almost negligible absorptive component at low-energies. To shed light on this result, we computed excited states of 16O using equation-of-motion coupled-cluster method with singles-and- doubles excitations and we found no low-lying excited states below 10 MeV. Furthermore, most excited states have a dominant two-particle-two-hole component, making higher-order particle-hole excitations necessary to achieve a precise description of these core-excited states. We conclude that the reduced absorption at low-energies can be attributed to the lack of correlations coming from the low-order cluster truncation in the employed coupled-cluster method.« less

Convergent evolution of marine mammals is associated with distinct substitutions in common genes

PubMed Central

Zhou, Xuming; Seim, Inge; Gladyshev, Vadim N.

2015-01-01

Phenotypic convergence is thought to be driven by parallel substitutions coupled with natural selection at the sequence level. Multiple independent evolutionary transitions of mammals to an aquatic environment offer an opportunity to test this thesis. Here, whole genome alignment of coding sequences identified widespread parallel amino acid substitutions in marine mammals; however, the majority of these changes were not unique to these animals. Conversely, we report that candidate aquatic adaptation genes, identified by signatures of likelihood convergence and/or elevated ratio of nonsynonymous to synonymous nucleotide substitution rate, are characterized by very few parallel substitutions and exhibit distinct sequence changes in each group. Moreover, no significant positive correlation was found between likelihood convergence and positive selection in all three marine lineages. These results suggest that convergence in protein coding genes associated with aquatic lifestyle is mainly characterized by independent substitutions and relaxed negative selection. PMID:26549748

The electron-furfural scattering dynamics for 63 energetically open electronic states

NASA Astrophysics Data System (ADS)

da Costa, Romarly F.; do N. Varella, Márcio T.; Bettega, Márcio H. F.; Neves, Rafael F. C.; Lopes, Maria Cristina A.; Blanco, Francisco; García, Gustavo; Jones, Darryl B.; Brunger, Michael J.; Lima, Marco A. P.

2016-03-01

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at either the static-exchange (Nopen ch-SE) or the static-exchange-plus-polarisation (Nopen ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.

The electron-furfural scattering dynamics for 63 energetically open electronic states

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

Costa, Romarly F. da; Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580; Varella, Márcio T. do N

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C{sub 5}H{sub 4}O{sub 2}). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N{sub open}) at either the static-exchange (N{sub open} ch-SE) or the static-exchange-plus-polarisation (N{sub open} ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channelmore » coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.« less

Analytical solutions for avalanche-breakdown voltages of single-diffused Gaussian junctions

NASA Astrophysics Data System (ADS)

Shenai, K.; Lin, H. C.

1983-03-01

Closed-form solutions of the potential difference between the two edges of the depletion layer of a single diffused Gaussian p-n junction are obtained by integrating Poisson's equation and equating the magnitudes of the positive and negative charges in the depletion layer. By using the closed form solution of the static Poisson's equation and Fulop's average ionization coefficient, the ionization integral in the depletion layer is computed, which yields the correct values of avalanche breakdown voltage, depletion layer thickness at breakdown, and the peak electric field as a function of junction depth. Newton's method is used for rapid convergence. A flowchart to perform the calculations with a programmable hand-held calculator, such as the TI-59, is shown.

A comparison of seismicity in world's subduction zones: Implication by the difference of b-values

NASA Astrophysics Data System (ADS)

Nishikawa, T.; Ide, S.

2013-12-01

Since the pioneering study of Uyeda and Kanamori (1979), it has been thought that world's subduction zones can be classified into two types: Chile and Mariana types. Ruff and Kanamori (1980) suggested that the maximum earthquake size within each subduction zone correlates with convergence rate and age of subducting lithosphere. Subduction zones with younger lithosphere and larger convergence rates are associated with great earthquakes (Chile), while subduction zones with older lithosphere and smaller convergence rates have low seismicity (Mariana). However, these correlations are obscured after the 2004 Sumatra earthquake and the 2009 Tohoku earthquake. Furthermore, McCaffrey (2008) pointed out that the history of observation is much shorter than the recurrence times of very large earthquakes, suggesting a possibility that any subduction zone may produce earthquakes larger than magnitude 9. In the present study, we compare world's subduction zones in terms of b-values in the Gutenberg-Richer relation. We divided world's subduction zones into 146 regions, each of which is bordered by a trench section of about 500 km and extends for 200 km from the trench section in the direction of relative plate motion. In each region, earthquakes equal to or larger than M4.5 occurring during 1988-2009 were extracted from ISC catalog. We find a positive correlation between b-values and ages of subducting lithosphere, which is one of the two important variables discussed in Ruff and Kanamori (1980). Subduction zones with younger lithosphere are associated with high b-values and vice versa, while we cannot find a correlation between b-values and convergence rates. We used the ages determined by Müller et al. (2008) and convergence rate calculated using PB2002 (Bird, 2003) for convergence rate. We also found a negative correlation between b-values and the estimates of seismic coupling, which is defined as the ratio of the observed seismic moment release rate to the rate calculated from plate tectonic velocities (Scholz and Campos, 2012). Lithosphere age also has a weak negative correlation with the degree of seismic coupling. Based on differences in b-values for the types of faulting, Schorlemmer et al. (2005) suggested that b-value depends inversely on differential stress. This idea, taken together with correlations in the present study, suggests a model where the buoyancy of subducting slabs which depends on the lithosphere age determines stress state and the b-value in each sunbduction zone. The stress state also controls the seismic coupling. This model is basically consistent with the idea of Ruff and Kanamori (1980). Subduction zones with younger and lighter lithosphere are in a compressive stress state and associate with high coupling and small b-values (Chile), while those with older and heavier lithosphere are in a tensional stress state and correlate with low coupling and large b-values (Mariana). Subduction zones such as Nicaragua and El Salvador where b-values are much higher than the expectation from the above correlations may be explained by considering the fact that local tectonics affects the seismic coupling (LaFemina et al., 2009; Scholz and Campos, 2012).

Electron-impact ionization of atomic hydrogen at incident electron energies of 15.6, 17.6, 25, and 40 eV

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

Childers, J. G.; James, K. E.; Hughes, M.

2003-09-01

Absolute doubly differential cross sections for the electron-impact ionization of atomic hydrogen have been measured from near threshold to intermediate energies. The measurements are calibrated to the well-established, accurate differential cross section for electron-impact excitation of the atomic hydrogen transition H(1{sup 2}S{yields}2{sup 2}S+2{sup 2}P). In these experiments background secondary electrons are suppressed by moving the atomic hydrogen target source to and from the collision region. Measurements cover the incident electron energy range of 14.6-40 eV, for scattering angles of 10 degree sign -120 degree sign and are found to be in very good agreement with the results of the mostmore » advanced theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Ising Critical Behavior of Inhomogeneous Curie-Weiss Models and Annealed Random Graphs

NASA Astrophysics Data System (ADS)

Dommers, Sander; Giardinà, Cristian; Giberti, Claudio; van der Hofstad, Remco; Prioriello, Maria Luisa

2016-11-01

We study the critical behavior for inhomogeneous versions of the Curie-Weiss model, where the coupling constant {J_{ij}(β)} for the edge {ij} on the complete graph is given by {J_{ij}(β)=β w_iw_j/( {sum_{kin[N]}w_k})}. We call the product form of these couplings the rank-1 inhomogeneous Curie-Weiss model. This model also arises [with inverse temperature {β} replaced by {sinh(β)} ] from the annealed Ising model on the generalized random graph. We assume that the vertex weights {(w_i)_{iin[N]}} are regular, in the sense that their empirical distribution converges and the second moment converges as well. We identify the critical temperatures and exponents for these models, as well as a non-classical limit theorem for the total spin at the critical point. These depend sensitively on the number of finite moments of the weight distribution. When the fourth moment of the weight distribution converges, then the critical behavior is the same as on the (homogeneous) Curie-Weiss model, so that the inhomogeneity is weak. When the fourth moment of the weights converges to infinity, and the weights satisfy an asymptotic power law with exponent {τ} with {τin(3,5)}, then the critical exponents depend sensitively on {τ}. In addition, at criticality, the total spin {S_N} satisfies that {S_N/N^{(τ-2)/(τ-1)}} converges in law to some limiting random variable whose distribution we explicitly characterize.

On the joint inversion of geophysical data for models of the coupled core-mantle system

NASA Technical Reports Server (NTRS)

Voorhies, Coerte V.

1991-01-01

Joint inversion of magnetic, earth rotation, geoid, and seismic data for a unified model of the coupled core-mantle system is proposed and shown to be possible. A sample objective function is offered and simplified by targeting results from independent inversions and summary travel time residuals instead of original observations. These data are parameterized in terms of a very simple, closed model of the topographically coupled core-mantle system. Minimization of the simplified objective function leads to a nonlinear inverse problem; an iterative method for solution is presented. Parameterization and method are emphasized; numerical results are not presented.

Application of the generalized Euler series transformation for calculation of vibration-rotation energy levels of diatomic molecules

NASA Astrophysics Data System (ADS)

Kruglova, T. V.

2004-01-01

The detailed spectroscope information about highly excited molecules and radicals such us as H+3, H2, HI, H2O, CH2 is needed for a number of applications in the field of laser physics, astrophysics and chemistry. Studies of highly excited molecular vibration-rotation states face several problems connected with slowly convergence or even divergences of perturbation expansions. The physical reason for a perturbation expansion divergence is the large amplitude motion and strong vibration-rotation coupling. In this case one needs to use the special method of series summation. There were a number of papers devoted to this problem: papers 1-10 in the reference list are only example of studies on this topic. The present report is aimed at the application of GET method (Generalized Euler Transformation) to the diatomic molecule. Energy levels of a diatomic molecule is usually represented as Dunham series on rotational J(J+1) and vibrational (V+1/2) quantum numbers (within the perturbation approach). However, perturbation theory is not applicable for highly excited vibration-rotation states because the perturbation expansion in this case becomes divergent. As a consequence one need to use special method for the series summation. The Generalized Euler Transformation (GET) is known to be efficient method for summing of slowly convergent series, it was already used for solving of several quantum problems Refs.13 and 14. In this report the results of Euler transformation of diatomic molecule Dunham series are presented. It is shown that Dunham power series can be represented of functional series that is equivalent to its partial summation. It is also shown that transformed series has the butter convergent properties, than the initial series.

Higher-order equation-of-motion coupled-cluster methods for ionization processes.

PubMed

Kamiya, Muneaki; Hirata, So

2006-08-21

Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both alpha and beta ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N2 and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH+ and NH+ radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the A 2Sigma- state of NH+ are predicted to be 1285, 1723, and 1705 cm(-1) by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm(-1). The small adiabatic energy separation (observed 0.04 eV) between the X 2Pi and a 4Sigma- states of NH+ also requires IP-EOM-CCSDTQ for a quantitative prediction (0.06 eV) when the a 4Sigma- state has the low-spin magnetic quantum number (s(z) = 1/2). When the state with s(z) = 3/2 is sought, the energy separations converge much more rapidly with the IP-EOM-CCSD value (0.03 eV) already being close to the observed (0.04 eV).

Discontinuous Galerkin method for multicomponent chemically reacting flows and combustion

NASA Astrophysics Data System (ADS)

Lv, Yu; Ihme, Matthias

2014-08-01

This paper presents the development of a discontinuous Galerkin (DG) method for application to chemically reacting flows in subsonic and supersonic regimes under the consideration of variable thermo-viscous-diffusive transport properties, detailed and stiff reaction chemistry, and shock capturing. A hybrid-flux formulation is developed for treatment of the convective fluxes, combining a conservative Riemann-solver and an extended double-flux scheme. A computationally efficient splitting scheme is proposed, in which advection and diffusion operators are solved in the weak form, and the chemically stiff substep is advanced in the strong form using a time-implicit scheme. The discretization of the viscous-diffusive transport terms follows the second form of Bassi and Rebay, and the WENO-based limiter due to Zhong and Shu is extended to multicomponent systems. Boundary conditions are developed for subsonic and supersonic flow conditions, and the algorithm is coupled to thermochemical libraries to account for detailed reaction chemistry and complex transport. The resulting DG method is applied to a series of test cases of increasing physico-chemical complexity. Beginning with one- and two-dimensional multispecies advection and shock-fluid interaction problems, computational efficiency, convergence, and conservation properties are demonstrated. This study is followed by considering a series of detonation and supersonic combustion problems to investigate the convergence-rate and the shock-capturing capability in the presence of one- and multistep reaction chemistry. The DG algorithm is then applied to diffusion-controlled deflagration problems. By examining convergence properties for polynomial order and spatial resolution, and comparing these with second-order finite-volume solutions, it is shown that optimal convergence is achieved and that polynomial refinement provides advantages in better resolving the localized flame structure and complex flow-field features associated with multidimensional and hydrodynamic/thermo-diffusive instabilities in deflagration and detonation systems. Comparisons with standard third- and fifth-order WENO schemes are presented to illustrate the benefit of the DG scheme for application to detonation and multispecies flow/shock-interaction problems.

Finite-time control for nonlinear spacecraft attitude based on terminal sliding mode technique.

PubMed

Song, Zhankui; Li, Hongxing; Sun, Kaibiao

2014-01-01

In this paper, a fast terminal sliding mode control (FTSMC) scheme with double closed loops is proposed for the spacecraft attitude control. The FTSMC laws are included both in an inner control loop and an outer control loop. Firstly, a fast terminal sliding surface (FTSS) is constructed, which can drive the inner loop tracking-error and the outer loop tracking-error on the FTSS to converge to zero in finite time. Secondly, FTSMC strategy is designed by using Lyaponov's method for ensuring the occurrence of the sliding motion in finite time, which can hold the character of fast transient response and improve the tracking accuracy. It is proved that FTSMC can guarantee the convergence of tracking-error in both approaching and sliding mode surface. Finally, simulation results demonstrate the effectiveness of the proposed control scheme. © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

Functional renormalization group and Kohn-Sham scheme in density functional theory

NASA Astrophysics Data System (ADS)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

A fully implicit finite element method for bidomain models of cardiac electromechanics

PubMed Central

Dal, Hüsnü; Göktepe, Serdar; Kaliske, Michael; Kuhl, Ellen

2012-01-01

We propose a novel, monolithic, and unconditionally stable finite element algorithm for the bidomain-based approach to cardiac electromechanics. We introduce the transmembrane potential, the extracellular potential, and the displacement field as independent variables, and extend the common two-field bidomain formulation of electrophysiology to a three-field formulation of electromechanics. The intrinsic coupling arises from both excitation-induced contraction of cardiac cells and the deformation-induced generation of intra-cellular currents. The coupled reaction-diffusion equations of the electrical problem and the momentum balance of the mechanical problem are recast into their weak forms through a conventional isoparametric Galerkin approach. As a novel aspect, we propose a monolithic approach to solve the governing equations of excitation-contraction coupling in a fully coupled, implicit sense. We demonstrate the consistent linearization of the resulting set of non-linear residual equations. To assess the algorithmic performance, we illustrate characteristic features by means of representative three-dimensional initial-boundary value problems. The proposed algorithm may open new avenues to patient specific therapy design by circumventing stability and convergence issues inherent to conventional staggered solution schemes. PMID:23175588

Measurement of Kirchhoff's stress intensity factors in bending plates

NASA Astrophysics Data System (ADS)

Bäcker, D.; Kuna, M.; Häusler, C.

2014-03-01

A measurement method of the stress intensity factors defined by KIRCHHOFF's theory for a crack in a bending plate is shown. For this purpose, a thin piezoelectric polyvinylidene fluoride film (PVDF) is attached to the surface of the cracked plate. The measured electrical voltages are coupled with the load type and the crack tip position relative to the sensor film. Stress intensity factors and the crack tip position can be determined by solving the non-linear inverse problem based on the measured signals. To guarantee solvability of the problem, more measuring electrodes on the film have to be taken in to account. To the developed sensor concept the KIRCHHOFF's plate theory has been applied. In order to connect the electrical signals and the stress intensity factors the stresses near the crack tip have to be written in eigenfunctions (see WILLIAMS [1]). The presented method was verified by means of the example of a straight crack of the length 2a in an infinite isotropic plate under all- side bending. It was found that the positioning of the electrodes is delimited by two radii. On one hand, the measurement points should not be too close to the crack tip. In this area, the Kirchhoff's plate theory cannot be used effectively. On the other hand, the measuring electrodes should be placed at a smaller distance to each other and not too far from the crack tip regarding the convergence radius of the WILLIAMS series expansion. Test calculations on a straight crack in an infinite isotropic plate showed the general applicability of the measurement method.

Transient response for interaction of two dynamic bodies

NASA Technical Reports Server (NTRS)

Prabhakar, A.; Palermo, L. G.

1987-01-01

During the launch sequence of any space vehicle complicated boundary interactions occur between the vehicle and the launch stand. At the start of the sequence large forces exist between the two; contact is then broken in a short but finite time which depends on the release mechanism. The resulting vehicle response produces loads which are very high and often form the design case. It is known that the treatment of the launch pad as a second dynamic body is significant for an accurate prediction of launch response. A technique was developed for obtaining loads generated by the launch transient with the effect of pad dynamics included. The method solves uncoupled vehicle and pad equations of motion. The use of uncoupled models allows the simulation of vehicle launch in a single computer run. Modal formulation allows a closed-form solution to be written, eliminating any need for a numerical integration algorithm. When the vehicle is on the pad the uncoupled pad and vehicle equations have to be modified to account for the constraints they impose on each other. This necessitates the use of an iterative procedure to converge to a solution, using Lagrange multipliers to apply the required constraints. As the vehicle lifts off the pad the coupling between the vehicle and the pad is eliminated point by point until the vehicle flies free. Results obtained by this method were shown to be in good agreement with observed loads and other analysis methods. The resulting computer program is general, and was used without modification to solve a variety of contact problems.

Constraints on Subduction Zone Coupling along the Philippine and Manila Trenches based on GPS and Seismological Data

NASA Astrophysics Data System (ADS)

Hamburger, M. W.; Johnson, K. M.; Nowicki, M. A. E.; Bacolcol, T. C.; Solidum, R., Jr.; Galgana, G.; Hsu, Y. J.; Yu, S. B.; Rau, R. J.; McCaffrey, R.

2014-12-01

We present results of two techniques to estimate the degree of coupling along the two major subduction zone boundaries that bound the Philippine Mobile Belt, the Philippine Trench and the Manila Trench. Convergence along these plate margins accommodates about 100 mm/yr of oblique plate motion between the Philippine Sea and Sundaland plates. The coupling estimates are based on a recently acquired set of geodetic data from a dense nationwide network of continuous and campaign GPS sites in the Philippines. First, we use a kinematic, elastic block model (tdefnode; McCaffrey, 2009) that combines existing fault geometries, GPS velocities and focal mechanism solutions to solve for block rotations, fault coupling, and intra-block deformation. Secondly, we use a plate-block kinematic model described in Johnson (2013) to simultaneously estimate long-term fault slip rates, block motions and interseismic coupling on block-bounding faults. The best-fit model represents the Philippine Mobile Belt by 14 independently moving rigid tectonic blocks, separated by active faults and subduction zones. The model predicts rapid convergence along the Manila Trench, decreasing progressively southwards, from > 100 mm/yr in the north to less than 20 mm/yr in the south at the Mindoro Island collision zone. Persistent areas of high coupling, interpreted to be asperities, are observed along the Manila Trench slab interface, in central Luzon (16-18°N) and near its southern and northern terminations. Along the Philippine Trench, we observe ~50 mm/yr of oblique convergence, with high coupling observed at its central and southern segments. We identify the range of allowable coupling distributions and corresponding moment accumulation rates on the two subduction zones by conducting a suite of inversions in which the total moment accumulation rate on a selected fault is fixed. In these constrained moment inversions we test the range of possible solutions that meet criteria for minimum, best-fit, and maximum coupling that still fit the data, based on reduced chi-squared calculations. In spite of the variable coupling, the total potential moment accumulation rate along each of the two subduction zones is estimated to range from 3.98 x 1019 to 2.24 x 1020 N-m yr-1, equivalent to a magnitude Mw 8.4 to 8.9 earthquake per 100 years.

Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

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

Fransson, Thomas; Norman, Patrick; Coriani, Sonia

2013-03-28

Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as themore » state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger {pi}-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to {pi}*-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate {pi}*-peak separations due to spectral compressions, a characteristic which is inherent to this method.« less

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

PubMed

Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

2013-03-28

Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this method.

Sensing mode coupling analysis for dual-mass MEMS gyroscope and bandwidth expansion within wide-temperature range

NASA Astrophysics Data System (ADS)

Cao, Huiliang; Li, Hongsheng; Shao, Xingling; Liu, Zhiyu; Kou, Zhiwei; Shan, Yanhu; Shi, Yunbo; Shen, Chong; Liu, Jun

2018-01-01

This paper presents the bandwidth expanding method with wide-temperature range for sense mode coupling dual-mass MEMS gyro. The real sensing mode of the gyroscope is analyzed to be the superposition of in-phase and anti-phase sensing modes. The mechanical sensitivity and bandwidth of the gyroscope structure are conflicted with each other and both governed by the frequency difference between sensing and drive modes (min {Δω1, Δω2}). The sensing mode force rebalancing combs stimulation method (FRCSM) is presented to simulate the Coriolis force, and based on this method, the gyro's dynamic characteristics are tested. The sensing closed- loop controller is achieved by operational amplifier based on phase lead method, which enable the magnitude margin and phase margin of the system to reach 7.21 dB and 34.6° respectively, and the closed-loop system also expands gyro bandwidth from 13 Hz (sensing open-loop) to 102 Hz (sensing closed-loop). What's more, the turntable test results show that the sensing closed-loop works stably in wide-temperature range (from -40 °C to 60 °C) and the bandwidth values are 107 Hz @-40 °C and 97 Hz @60 °C. The results indicate that the higher temperature causes lower bandwidth, and verify the simulation results are 103 Hz @-40 °C and 98.2 Hz @60 °C. The new bottleneck of the closed loop bandwidth is the valley generated by conjugate zeros, which is formed by superposition of sensing modes.

The weak coupling limit as a quantum functional central limit

NASA Astrophysics Data System (ADS)

Accardi, L.; Frigerio, A.; Lu, Y. G.

1990-08-01

We show that, in the weak coupling limit, the laser model process converges weakly in the sense of the matrix elements to a quantum diffusion whose equation is explicitly obtained. We prove convergence, in the same sense, of the Heisenberg evolution of an observable of the system to the solution of a quantum Langevin equation. As a corollary of this result, via the quantum Feynman-Kac technique, one can recover previous results on the quantum master equation for reduced evolutions of open systems. When applied to some particular model (e.g. the free Boson gas) our results allow to interpret the Lamb shift as an Ito correction term and to express the pumping rates in terms of quantities related to the original Hamiltonian model.

Thermal conductivity of silicon using reverse non-equilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

El-Genk, Mohamed S.; Talaat, Khaled; Cowen, Benjamin J.

2018-05-01

Simulations are performed using the reverse non-equilibrium molecular dynamics (rNEMD) method and the Stillinger-Weber (SW) potential to determine the input parameters for achieving ±1% convergence of the calculated thermal conductivity of silicon. These parameters are then used to investigate the effects of the interatomic potentials of SW, Tersoff II, Environment Dependent Interatomic Potential (EDIP), Second Nearest Neighbor, Modified Embedded-Atom Method (MEAM), and Highly Optimized Empirical Potential MEAM on determining the bulk thermal conductivity as a function of temperature (400-1000 K). At temperatures > 400 K, data collection and swap periods of 15 ns and 150 fs, system size ≥6 × 6 UC2 and system lengths ≥192 UC are adequate for ±1% convergence with all potentials, regardless of the time step size (0.1-0.5 fs). This is also true at 400 K, except for the SW potential, which requires a data collection period ≥30 ns. The calculated bulk thermal conductivities using the rNEMD method and the EDIP potential are close to, but lower than experimental values. The 10% difference at 400 K increases gradually to 20% at 1000 K.

Training models of anatomic shape variability

PubMed Central

Merck, Derek; Tracton, Gregg; Saboo, Rohit; Levy, Joshua; Chaney, Edward; Pizer, Stephen; Joshi, Sarang

2008-01-01

Learning probability distributions of the shape of anatomic structures requires fitting shape representations to human expert segmentations from training sets of medical images. The quality of statistical segmentation and registration methods is directly related to the quality of this initial shape fitting, yet the subject is largely overlooked or described in an ad hoc way. This article presents a set of general principles to guide such training. Our novel method is to jointly estimate both the best geometric model for any given image and the shape distribution for the entire population of training images by iteratively relaxing purely geometric constraints in favor of the converging shape probabilities as the fitted objects converge to their target segmentations. The geometric constraints are carefully crafted both to obtain legal, nonself-interpenetrating shapes and to impose the model-to-model correspondences required for useful statistical analysis. The paper closes with example applications of the method to synthetic and real patient CT image sets, including same patient male pelvis and head and neck images, and cross patient kidney and brain images. Finally, we outline how this shape training serves as the basis for our approach to IGRT∕ART. PMID:18777919

Development and Verification of the Charring Ablating Thermal Protection Implicit System Solver

NASA Technical Reports Server (NTRS)

Amar, Adam J.; Calvert, Nathan D.; Kirk, Benjamin S.

2010-01-01

The development and verification of the Charring Ablating Thermal Protection Implicit System Solver is presented. This work concentrates on the derivation and verification of the stationary grid terms in the equations that govern three-dimensional heat and mass transfer for charring thermal protection systems including pyrolysis gas flow through the porous char layer. The governing equations are discretized according to the Galerkin finite element method with first and second order implicit time integrators. The governing equations are fully coupled and are solved in parallel via Newton's method, while the fully implicit linear system is solved with the Generalized Minimal Residual method. Verification results from exact solutions and the Method of Manufactured Solutions are presented to show spatial and temporal orders of accuracy as well as nonlinear convergence rates.

Faster Mass Spectrometry-based Protein Inference: Junction Trees are More Efficient than Sampling and Marginalization by Enumeration

PubMed Central

Serang, Oliver; Noble, William Stafford

2012-01-01

The problem of identifying the proteins in a complex mixture using tandem mass spectrometry can be framed as an inference problem on a graph that connects peptides to proteins. Several existing protein identification methods make use of statistical inference methods for graphical models, including expectation maximization, Markov chain Monte Carlo, and full marginalization coupled with approximation heuristics. We show that, for this problem, the majority of the cost of inference usually comes from a few highly connected subgraphs. Furthermore, we evaluate three different statistical inference methods using a common graphical model, and we demonstrate that junction tree inference substantially improves rates of convergence compared to existing methods. The python code used for this paper is available at http://noble.gs.washington.edu/proj/fido. PMID:22331862

Development and Verification of the Charring, Ablating Thermal Protection Implicit System Simulator

NASA Technical Reports Server (NTRS)

Amar, Adam J.; Calvert, Nathan; Kirk, Benjamin S.

2011-01-01

The development and verification of the Charring Ablating Thermal Protection Implicit System Solver (CATPISS) is presented. This work concentrates on the derivation and verification of the stationary grid terms in the equations that govern three-dimensional heat and mass transfer for charring thermal protection systems including pyrolysis gas flow through the porous char layer. The governing equations are discretized according to the Galerkin finite element method (FEM) with first and second order fully implicit time integrators. The governing equations are fully coupled and are solved in parallel via Newton s method, while the linear system is solved via the Generalized Minimum Residual method (GMRES). Verification results from exact solutions and Method of Manufactured Solutions (MMS) are presented to show spatial and temporal orders of accuracy as well as nonlinear convergence rates.

Intimate Partner Violence: A Stochastic Model.

PubMed

Guidi, Elisa; Meringolo, Patrizia; Guazzini, Andrea; Bagnoli, Franco

2017-01-01

Intimate partner violence (IPV) has been a well-studied problem in the past psychological literature, especially through its classical methodology such as qualitative, quantitative and mixed methods. This article introduces two basic stochastic models as an alternative approach to simulate the short and long-term dynamics of a couple at risk of IPV. In both models, the members of the couple may assume a finite number of states, updating them in a probabilistic way at discrete time steps. After defining the transition probabilities, we first analyze the evolution of the couple in isolation and then we consider the case in which the individuals modify their behavior depending on the perceived violence from other couples in their environment or based on the perceived informal social support. While high perceived violence in other couples may converge toward the own presence of IPV by means a gender-specific transmission, the gender differences fade-out in the case of received informal social support. Despite the simplicity of the two stochastic models, they generate results which compare well with past experimental studies about IPV and they give important practical implications for prevention intervention in this field. Copyright: © 2016 by Fabrizio Serra editore, Pisa · Roma.

Transient simulation of hydropower station with consideration of three-dimensional unsteady flow in turbine

NASA Astrophysics Data System (ADS)

Huang, W. D.; Fan, H. G.; Chen, N. X.

2012-11-01

To study the interaction between the transient flow in pipe and the unsteady turbulent flow in turbine, a coupled model of the transient flow in the pipe and three-dimensional unsteady flow in the turbine is developed based on the method of characteristics and the fluid governing equation in the accelerated rotational relative coordinate. The load-rejection process under the closing of guide vanes of the hydraulic power plant is simulated by the coupled method, the traditional transient simulation method and traditional three-dimensional unsteady flow calculation method respectively and the results are compared. The pressure, unit flux and rotation speed calculated by three methods show a similar change trend. However, because the elastic water hammer in the pipe and the pressure fluctuation in the turbine have been considered in the coupled method, the increase of pressure at spiral inlet is higher and the pressure fluctuation in turbine is stronger.

Robust Adaptive Dynamic Programming of Two-Player Zero-Sum Games for Continuous-Time Linear Systems.

PubMed

Fu, Yue; Fu, Jun; Chai, Tianyou

2015-12-01

In this brief, an online robust adaptive dynamic programming algorithm is proposed for two-player zero-sum games of continuous-time unknown linear systems with matched uncertainties, which are functions of system outputs and states of a completely unknown exosystem. The online algorithm is developed using the policy iteration (PI) scheme with only one iteration loop. A new analytical method is proposed for convergence proof of the PI scheme. The sufficient conditions are given to guarantee globally asymptotic stability and suboptimal property of the closed-loop system. Simulation studies are conducted to illustrate the effectiveness of the proposed method.

A method for modifying two-dimensional adaptive wind-tunnel walls including analytical and experimental verification

NASA Technical Reports Server (NTRS)

Everhart, J. L.

1983-01-01

The theoretical development of a simple and consistent method for removing the interference in adaptive-wall wind tunnels is reported. A Cauchy integral formulation of the velocities in an imaginary infinite extension of the real wind-tunnel flow is obtained and evaluated on a closed contour dividing the real and imaginary flow. The contour consists of the upper and lower effective wind-tunnel walls (wall plus boundary-layer displacement thickness) and upstream and downstream boundaries perpendicular to the axial tunnel flow. The resulting integral expressions for the streamwise and normal perturbation velocities on the contour are integrated by assuming a linear variation of the velocities between data-measurement stations along the contour. In an iterative process, the velocity components calculated on the upper and lower boundaries are then used to correct the shape of the wall to remove the interference. Convergence of the technique is shown numerically for the cases of a circular cylinder and a lifting and nonlifting NACA 0012 airfoil in incompressible flow. Experimental convergence at a transonic Mach number is demonstrated by using an NACA 0012 airfoil at zero lift.

Sliding Mode Fault Tolerant Control with Adaptive Diagnosis for Aircraft Engines

NASA Astrophysics Data System (ADS)

Xiao, Lingfei; Du, Yanbin; Hu, Jixiang; Jiang, Bin

2018-03-01

In this paper, a novel sliding mode fault tolerant control method is presented for aircraft engine systems with uncertainties and disturbances on the basis of adaptive diagnostic observer. By taking both sensors faults and actuators faults into account, the general model of aircraft engine control systems which is subjected to uncertainties and disturbances, is considered. Then, the corresponding augmented dynamic model is established in order to facilitate the fault diagnosis and fault tolerant controller design. Next, a suitable detection observer is designed to detect the faults effectively. Through creating an adaptive diagnostic observer and based on sliding mode strategy, the sliding mode fault tolerant controller is constructed. Robust stabilization is discussed and the closed-loop system can be stabilized robustly. It is also proven that the adaptive diagnostic observer output errors and the estimations of faults converge to a set exponentially, and the converge rate greater than some value which can be adjusted by choosing designable parameters properly. The simulation on a twin-shaft aircraft engine verifies the applicability of the proposed fault tolerant control method.

Chile's seismogenic coupling zones - geophysical and neotectonic observations from the South American subduction zone prior to the Maule 2010 earthquake

NASA Astrophysics Data System (ADS)

Oncken With Tipteq, Onno; Ipoc Research Groups

2010-05-01

Accumulation of deformation at convergent plate margins is recently identified to be highly discontinuous and transient in nature: silent slip events, non-volcanic tremors, afterslip, fault coupling and complex response patterns of the upper plate during a single event as well as across several seismic cycles have all been observed in various settings and combinations. Segments of convergent plate margins with high recurrence rates and at different stages of the rupture cycle like the Chilean margin offer an exceptional opportunity to study these features and their interaction resolving behaviour during the seismic cycle and over repeated cycles. A past (TIPTEQ) and an active international initiative (IPOC; Integrated Plate Boundary Observatory Chile) address these goals with research groups from IPG Paris, Seismological Survey of Chile, Free University Berlin, Potsdam University, Hamburg University, IFM-GEOMAR Kiel, and GFZ Potsdam employing an integrated plate boundary observatory and associated projects. We focus on the south Central Chilean convergent margin and the North Chilean margin as natural laboratories embracing the recent Maule 2010 megathrust event. Here, major recent seismic events have occurred (south Central Chile: 1960, Mw = 9.5; 2010, Mw = 8.8; North Chile: 1995, Mw = 8; 2001, Mw = 8.7; 2007, Mw: 7.8) or are expected in the very near future (Iquique, last ruptured 1877, Mw = 8.8) allowing observation at critical time windows of the seismic cycle. Seismic imaging and seismological data have allowed us to relocate major rupture hypocentres and to locate the geometry of the locked zone and the degree of locking in both areas. The reflection seismic data exhibit well defined changes of reflectivity and Vp/Vs ratio along the plate interface that can be correlated with different parts of the coupling zone as well as with changes during the seismic cycle. Observations suggest an important role of the hydraulic system, an inference that is strongly supported from recent findings along the exhumed, fossil seismogenic coupling zone of the European Alps. The data provide additional evidence that the degree of interseismic locking is closely mirrored by subsequent megathrust failure as evidenced by the slip and aftershock pattern of the Maule 2010 earthquake. Neogene surface deformation in Chile has been complex exhibiting tectonically uplifting areas along the coast driven by interseismically active reverse faulting. In addition, we observe coseismically subsiding domains along other parts of the coast. Moreover, the coseismic and interseismic vertical displacement identified is not coincident with long-term vertical motion that probably is superseded by slow basal underplating or tectonic erosion occurring at the downdip parts of the seismogenic zone causing discontinuous uplift. Analogue and numerical modelling lend additional support to the kinematic patterns linking slip at the seismogenic coupling zone and upper plate response. Finally we note that the characteristic peninsulas along the South American margin constitute stable rupture boundaries/barriers and appear to have done so for a protracted time as evidenced by their long-term uplift history since at least the Late Pliocene that points to anomalous properties of the plate interface affecting the mode of strain accumulation and plate interface rupture.

Strong coupling strategy for fluid-structure interaction problems in supersonic regime via fixed point iteration

NASA Astrophysics Data System (ADS)

Storti, Mario A.; Nigro, Norberto M.; Paz, Rodrigo R.; Dalcín, Lisandro D.

2009-03-01

In this paper some results on the convergence of the Gauss-Seidel iteration when solving fluid/structure interaction problems with strong coupling via fixed point iteration are presented. The flow-induced vibration of a flat plate aligned with the flow direction at supersonic Mach number is studied. The precision of different predictor schemes and the influence of the partitioned strong coupling on stability is discussed.

Vibrational and rotational transitions in low-energy electron-diatomic-molecule collisions. I - Close-coupling theory in the moving body-fixed frame. II - Hybrid theory and close-coupling theory: An /l subscript z-prime/-conserving close-coupling approximation

NASA Technical Reports Server (NTRS)

Choi, B. H.; Poe, R. T.

1977-01-01

A detailed vibrational-rotational (V-R) close-coupling formulation of electron-diatomic-molecule scattering is developed in which the target molecular axis is chosen to be the z-axis and the resulting coupled differential equation is solved in the moving body-fixed frame throughout the entire interaction region. The coupled differential equation and asymptotic boundary conditions in the body-fixed frame are given for each parity, and procedures are outlined for evaluating V-R transition cross sections on the basis of the body-fixed transition and reactance matrix elements. Conditions are discussed for obtaining identical results from the space-fixed and body-fixed formulations in the case where a finite truncated basis set is used. The hybrid theory of Chandra and Temkin (1976) is then reformulated, relevant expressions and formulas for the simultaneous V-R transitions of the hybrid theory are obtained in the same forms as those of the V-R close-coupling theory, and distorted-wave Born-approximation expressions for the cross sections of the hybrid theory are presented. A close-coupling approximation that conserves the internuclear axis component of the incident electronic angular momentum (l subscript z-prime) is derived from the V-R close-coupling formulation in the moving body-fixed frame.

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

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

Cheng, Xiaolu; Steele, Ryan P., E-mail: ryan.steele@utah.edu

This article presents a general computational approach for efficient simulations of anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational approach is presented, which borrows techniques from localized molecular orbitals in electronic structure theory. This approach generates spatially localized vibrational modes, in contrast to the delocalization exhibited by canonical normal modes. The method is rigorously tested across a series of chemical systems, ranging from small molecules to large water clusters and a protonated dipeptide. It is interfaced with exact, grid-based approaches, as well as vibrational self-consistent field methods. Most significantly, this new set of reference coordinates exhibits a well-behavedmore » spatial decay of mode couplings, which allows for a systematic, a priori truncation of mode couplings and increased computational efficiency. Convergence can typically be reached by including modes within only about 4 Å. The local nature of this truncation suggests particular promise for the ab initio simulation of anharmonic vibrational motion in large systems, where connection to experimental spectra is currently most challenging.« less

Fully Synthetic Granulocyte Colony-Stimulating Factor Enabled by Isonitrile-Mediated Coupling of Large, Side-Chain-Unprotected Peptides

PubMed Central

Roberts, Andrew G.; Johnston, Eric V.; Shieh, Jae-Hung; Sondey, Joseph P.; Hendrickson, Ronald C.; Moore, Malcolm A. S.; Danishefsky, Samuel J.

2015-01-01

Human granulocyte colony-stimulating factor (G-CSF) is an endogenous glycoprotein involved in hematopoiesis. Natively glycosylated and nonglycosylated recombinant forms, lenograstim and filgrastim, respectively, are used clinically to manage neutropenia in patients undergoing chemotherapeutic treatment. Despite their comparable therapeutic potential, the purpose of O-linked glycosylation at Thr133 remains a subject of controversy. In light of this, we have developed a synthetic platform to prepare G-CSF aglycone with the goal of enabling access to native and designed glycoforms with site-selectivity and glycan homogeneity. To address the synthesis of a relatively large, aggregation-prone sequence, we advanced an isonitrile-mediated ligation method. The chemoselective activation and coupling of C-terminal peptidyl Gly thioacids with the N-terminus of an unprotected peptide provide ligated peptides directly in a manner complementary to that with conventional native chemical ligation–desulfurization strategies. Herein, we describe the details and application of this method as it enabled the convergent total synthesis of G-CSF aglycone. PMID:26401918

A Conjugate Gradient Algorithm with Function Value Information and N-Step Quadratic Convergence for Unconstrained Optimization.

PubMed

Li, Xiangrong; Zhao, Xupei; Duan, Xiabin; Wang, Xiaoliang

2015-01-01

It is generally acknowledged that the conjugate gradient (CG) method achieves global convergence--with at most a linear convergence rate--because CG formulas are generated by linear approximations of the objective functions. The quadratically convergent results are very limited. We introduce a new PRP method in which the restart strategy is also used. Moreover, the method we developed includes not only n-step quadratic convergence but also both the function value information and gradient value information. In this paper, we will show that the new PRP method (with either the Armijo line search or the Wolfe line search) is both linearly and quadratically convergent. The numerical experiments demonstrate that the new PRP algorithm is competitive with the normal CG method.

Cu/Mn bimetallic catalysis enables carbonylative Suzuki–Miyaura coupling with unactivated alkyl electrophiles† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01170a Click here for additional data file.

PubMed Central

Pye, Dominic R.; Cheng, Li-Jie

2017-01-01

A bimetallic system consisting of Cu-carbene and Mn-carbonyl co-catalysts was employed for carbonylative C–C coupling of arylboronic esters with alkyl halides, allowing for the convergent synthesis of ketones. The system operates under mild conditions and exhibits complementary reactivity to Pd catalysis. The method is compatible with a wide range of arylboronic ester nucleophiles and proceeds smoothly for both primary and secondary alkyl iodide electrophiles. Preliminary mechanistic experiments corroborate a hypothetical catalytic mechanism consisting of co-dependent cycles wherein the Cu-carbene co-catalyst engages in transmetallation to generate an organocopper nucleophile, while the Mn-carbonyl co-catalyst activates the alkyl halide electrophile by single-electron transfer and then undergoes reversible carbonylation to generate an acylmanganese electrophile. The two cycles then intersect with a heterobimetallic, product-releasing C–C coupling step. PMID:28966784

The evaluation of shear deformation for contact analysis with large displacement

NASA Astrophysics Data System (ADS)

Nizam, Z. M.; Obiya, H.; Ijima, K.; Azhar, A. T. S.; Hazreek, Z. A. M.; Shaylinda, M. Z. N.

2018-04-01

A common problem encountered in the study of contact problem is the failure to obtain stable and accurate convergence result when the contact node is close to the element edge, which is referred as “critical area”. In previous studies, the modification of the element force equation to apply it to a node-element contact problem using the Euler-Bernoulli beam theory [1]. A simple single-element consists two edges and a contact point was used to simulate contact phenomenon of a plane frame. The modification was proven to be effective by the converge-ability of the unbalanced force at the tip of element edge, which enabled the contact node to “pass-through”, resulting in precise results. However, in another recent study, we discover that, if shear deformation based on Timoshenko beam theory is taken into consideration, a basic simply supported beam coordinate afforded a much simpler and more efficient technique for avoiding the divergence of the unbalanced force in the “critical area”. Using our unique and robust Tangent Stiffness Method, the improved equation can be used to overcome any geometrically nonlinear analyses, including those involving extremely large displacements.

LQR Control of Thin Shell Dynamics: Formulation and Numerical Implementation

NASA Technical Reports Server (NTRS)

delRosario, R. C. H.; Smith, R. C.

1997-01-01

A PDE-based feedback control method for thin cylindrical shells with surface-mounted piezoceramic actuators is presented. Donnell-Mushtari equations modified to incorporate both passive and active piezoceramic patch contributions are used to model the system dynamics. The well-posedness of this model and the associated LQR problem with an unbounded input operator are established through analytic semigroup theory. The model is discretized using a Galerkin expansion with basis functions constructed from Fourier polynomials tensored with cubic splines, and convergence criteria for the associated approximate LQR problem are established. The effectiveness of the method for attenuating the coupled longitudinal, circumferential and transverse shell displacements is illustrated through a set of numerical examples.

The Story of Closely and Loosely Coupled Organisations.

ERIC Educational Resources Information Center

Plowman, Travis S.

1998-01-01

Examines five types of collegiate organizations (collegial, bureaucratic, political, anarchical, cybernetic) in terms of their interactiveness within closely and loosely coupled organizations. The terminology of closely and loosely coupled organizations is examined and existing definitions are refined. Examples are drawn from contemporary…

Exploring the spectrum of planar AdS4 /CFT3 at finite coupling

NASA Astrophysics Data System (ADS)

Bombardelli, Diego; Cavaglià, Andrea; Conti, Riccardo; Tateo, Roberto

2018-04-01

The Quantum Spectral Curve (QSC) equations for planar N=6 super-conformal Chern-Simons (SCS) are solved numerically at finite values of the coupling constant for states in the sl(2\\Big|1) sector. New weak coupling results for conformal dimensions of operators outside the sl(2) -like sector are obtained by adapting a recently proposed algorithm for the QSC perturbative solution. Besides being interesting in their own right, these perturbative results are necessary initial inputs for the numerical algorithm to converge on the correct solution. The non-perturbative numerical outcomes nicely interpolate between the weak coupling and the known semiclassical expansions, and novel strong coupling exact results are deduced from the numerics. Finally, the existence of contour crossing singularities in the TBA equations for the operator 20 is ruled out by our analysis. The results of this paper are an important test of the QSC formalism for this model, open the way to new quantitative studies and provide further evidence in favour of the conjectured weak/strong coupling duality between N=6 SCS and type IIA superstring theory on AdS4 × CP 3. Attached to the arXiv submission, a Mathematica implementation of the numerical method and ancillary files containing the numerical results are provided.

The definition, recognition, and interpretation of convergent evolution, and two new measures for quantifying and assessing the significance of convergence.

PubMed

Stayton, C Tristan

2015-08-01

Convergent evolution is an important phenomenon in the history of life. Despite this, there is no common definition of convergence used by biologists. Instead, several conceptually different definitions are employed. The primary dichotomy is between pattern-based definitions, where independently evolved similarity is sufficient for convergence, and process-based definitions, where convergence requires a certain process to produce this similarity. The unacknowledged diversity of definitions can lead to problems in evolutionary research. Process-based definitions may bias researchers away from studying or recognizing other sources of independently evolved similarity, or lead researchers to interpret convergent patterns as necessarily caused by a given process. Thus, pattern-based definitions are recommended. Existing measures of convergence are reviewed, and two new measures are developed. Both are pattern based and conceptually minimal, quantifying nothing but independently evolved similarity. One quantifies the amount of phenotypic distance between two lineages that is closed by subsequent evolution; the other simply counts the number of lineages entering a region of phenotypic space. The behavior of these measures is explored in simulations; both show acceptable Type I and Type II error. The study of convergent evolution will be facilitated if researchers are explicit about working definitions of convergence and adopt a standard toolbox of convergence measures. © 2015 The Author(s). Evolution © 2015 The Society for the Study of Evolution.

Mechanisms and drivers of social inequality in phase II cardiac rehabilitation attendance: A Convergent Mixed Methods study.

PubMed

Pedersen, Maria; Overgaard, Dorthe; Andersen, Ingelise; Baastrup, Marie; Egerod, Ingrid

2018-05-17

To explore the extent to which the qualitative and quantitative data converge and explain mechanisms and drivers of social inequality in cardiac rehabilitation attendance. Social inequality in cardiac rehabilitation attendance has been a recognized problem for many years. However, to date the mechanisms driving these inequalities are still not fully understood. The study was designed as a convergent mixed methods study. From March 2015 - March 2016, patients hospitalized with acute coronary syndrome to two Danish regional hospitals were included in a quantitative prospective observational study (N=302). Qualitative interview informants (N=24) were sampled from the quantitative study population and half brought a close relative (N=12) for dyadic interviews. Interviews were conducted from August 2015 to February 2016. Integrated analyses were conducted in joint displays by merging the quantitative and qualitative findings. Qualitative and quantitative findings primarily confirmed and expanded each other; however, discordant results were also evident. Integrated analyses identified socially differentiated lifestyles, health beliefs, travel barriers and self-efficacy as potential drivers of social inequality in cardiac rehabilitation. Our study adds empirical evidence regarding how a mixed methods study can be used to obtain an understanding of complex healthcare problems. The study provides new knowledge concerning the mechanisms driving social inequality in cardiac rehabilitation attendance. To prevent social inequality, cardiac rehabilitation should be accommodated to patients with a history of unhealthy behaviour and low self-efficacy. Additionally, the rehabilitation programme should be offered in locations not requiring a long commute. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Astaxanthin and papilioerythrinone in the skin of birds: a chromatic convergence of two metabolic routes with different precursors?

NASA Astrophysics Data System (ADS)

García-de Blas, Esther; Mateo, Rafael; Guzmán Bernardo, Francisco Javier; Rodríguez Martín-Doimeadios, Rosa Carmen; Alonso-Alvarez, Carlos

2014-05-01

Carotenoids are organic pigments involved in several important physiological functions and may serve as indicators of individual quality in animals. These pigments are only obtained by animals from the diet, but they can be later transformed into other carotenoids by specific enzymatic reactions. The diet of farm-reared and probably wild red-legged partridges ( Alectoris rufa) is mainly based on cereals that contain high levels of lutein and zeaxanthin. These two carotenoids are also predominant in internal tissues and blood of red-legged partridges. However, in their integuments, astaxanthin and papilioerythrinone (the last one identified in this work) are mainly present in their free form and esterified with fatty acids. According to available literature about carotenoid metabolism in animals, we propose that astaxanthin ( λ max = 478 nm) and papilioerythrinone ( λ max = 452-478 nm) are the result of a chromatic convergence of the transformation of dietary zeaxanthin and lutein, respectively. Moreover, the results obtained in this work provide the first identification by liquid chromatography coupled to accurate mass quadrupole time-of-flight mass spectrometer system of papilioerythrinone ( m/z 581.3989 [M + H]+) in the skin (i.e., not feathers) of a vertebrate. Astaxanthin and papilioerythrinone are very close in terms of chemical structure and coloration, and the combination of these two keto-carotenoids is responsible for the red color of the ornaments in red-legged partridges.

Science and technology convergence: with emphasis for nanotechnology-inspired convergence

NASA Astrophysics Data System (ADS)

Bainbridge, William S.; Roco, Mihail C.

2016-07-01

Convergence offers a new universe of discovery, innovation, and application opportunities through specific theories, principles, and methods to be implemented in research, education, production, and other societal activities. Using a holistic approach with shared goals, convergence seeks to transcend existing human limitations to achieve improved conditions for work, learning, aging, physical, and cognitive wellness. This paper outlines ten key theories that offer complementary perspectives on this complex dynamic. Principles and methods are proposed to facilitate and enhance science and technology convergence. Several convergence success stories in the first part of the 21st century—including nanotechnology and other emerging technologies—are discussed in parallel with case studies focused on the future. The formulation of relevant theories, principles, and methods aims at establishing the convergence science.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

Approximations of quantum-graph vertex couplings by singularly scaled potentials

NASA Astrophysics Data System (ADS)

Exner, Pavel; Manko, Stepan S.

2013-08-01

We investigate the limit properties of a family of Schrödinger operators of the form H_\\varepsilon = -\\frac{{d}^2}{{d}x^2}+ \\frac{\\lambda (\\varepsilon )}{\\varepsilon ^2}Q \\big (\\frac{x}{\\varepsilon }\\big ) acting on n-edge star graphs with the Kirchhoff interface conditions at the vertex. Here the real-valued potential Q has compact support and λ( · ) is analytic around ε = 0 with λ(0) = 1. We show that if the operator has a zero-energy resonance of order m for ε = 1 and λ(1) = 1, in the limit ε → 0 one obtains the Laplacian with a vertex coupling depending on 1+\\frac{1}{2} m(2n-m+1) parameters. We prove the norm-resolvent convergence as well as the convergence of the corresponding on-shell scattering matrices. The obtained vertex couplings are of scale-invariant type provided λ‧(0) = 0; otherwise the scattering matrix depends on energy and the scaled potential becomes asymptotically opaque in the low-energy limit.

Range-Separated Brueckner Coupled Cluster Doubles Theory

NASA Astrophysics Data System (ADS)

Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

2014-04-01

We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the long-range ring channel in the presence of a Bruckner renormalized one-body interaction and obtain ground-state energies with an accuracy of 0.001 a.u./electron across a wide range of density regimes. Our scheme is particularly useful in the low-density and strongly correlated regimes, where regular CCD has serious drawbacks. Moreover, we cure the infamous overcorrelation of approaches based on ring diagrams (i.e., the particle-hole random phase approximation). Our energies are further shown to have appropriate basis set and thermodynamic limit convergence, and overall this scheme promises energetic properties for realistic periodic and extended systems which existing methods do not possess.

Non-LTE radiative transfer with lambda-acceleration - Convergence properties using exact full and diagonal lambda-operators

NASA Technical Reports Server (NTRS)

Macfarlane, J. J.

1992-01-01

We investigate the convergence properties of Lambda-acceleration methods for non-LTE radiative transfer problems in planar and spherical geometry. Matrix elements of the 'exact' A-operator are used to accelerate convergence to a solution in which both the radiative transfer and atomic rate equations are simultaneously satisfied. Convergence properties of two-level and multilevel atomic systems are investigated for methods using: (1) the complete Lambda-operator, and (2) the diagonal of the Lambda-operator. We find that the convergence properties for the method utilizing the complete Lambda-operator are significantly better than those of the diagonal Lambda-operator method, often reducing the number of iterations needed for convergence by a factor of between two and seven. However, the overall computational time required for large scale calculations - that is, those with many atomic levels and spatial zones - is typically a factor of a few larger for the complete Lambda-operator method, suggesting that the approach should be best applied to problems in which convergence is especially difficult.

Nonlinear frequency response based adaptive vibration controller design for a class of nonlinear systems

NASA Astrophysics Data System (ADS)

Thenozhi, Suresh; Tang, Yu

2018-01-01

Frequency response functions (FRF) are often used in the vibration controller design problems of mechanical systems. Unlike linear systems, the FRF derivation for nonlinear systems is not trivial due to their complex behaviors. To address this issue, the convergence property of nonlinear systems can be studied using convergence analysis. For a class of time-invariant nonlinear systems termed as convergent systems, the nonlinear FRF can be obtained. The present paper proposes a nonlinear FRF based adaptive vibration controller design for a mechanical system with cubic damping nonlinearity and a satellite system. Here the controller gains are tuned such that a desired closed-loop frequency response for a band of harmonic excitations is achieved. Unlike the system with cubic damping, the satellite system is not convergent, therefore an additional controller is utilized to achieve the convergence property. Finally, numerical examples are provided to illustrate the effectiveness of the proposed controller.

Electron capture cross sections by O+ from atomic He

NASA Astrophysics Data System (ADS)

Joseph, Dwayne C.; Saha, Bidhan C.

2009-11-01

The adiabatic representation is used in both the quantal and semi classical molecular orbital close coupling methods (MOCC) to evaluate charge exchange cross sections. Our results show good agreement with experimental cross sections

Electron capture in collisions of Si3+ ions with atomic hydrogen from low to intermediate energies

NASA Astrophysics Data System (ADS)

Liu, C. H.; Liu, L.; Wang, J. G.

2014-07-01

The electron capture process for the Si3+(3s) + H(1s) collisions is investigated by the quantum-mechanical molecular orbital close-coupling (MOCC) method and by the two-center atomic orbital close-coupling (AOCC) method in the energy range of 10-5-10 keV/u and 0.8-200 keV/u, respectively. Total and state-selective cross sections are presented and compared with the available theoretical and experimental results. The present MOCC and AOCC results agree well with the experimental measurements, but show some discrepancy with the calculations of Wang et al. [Phys. Rev. A 74, 052709 (2006), 10.1103/PhysRevA.74.052709] at E > 40 eV/u because of the inclusion of rotational couplings, which play important roles in the electron capture process. At lower energies, the present results are about three to five times smaller than those of Wang et al. due to the difference in the molecular data at large internuclear distances. The energy behaviors of the electron capture cross sections are discussed on the basis of identified reaction mechanisms.

The multigrid preconditioned conjugate gradient method

NASA Technical Reports Server (NTRS)

Tatebe, Osamu

1993-01-01

A multigrid preconditioned conjugate gradient method (MGCG method), which uses the multigrid method as a preconditioner of the PCG method, is proposed. The multigrid method has inherent high parallelism and improves convergence of long wavelength components, which is important in iterative methods. By using this method as a preconditioner of the PCG method, an efficient method with high parallelism and fast convergence is obtained. First, it is considered a necessary condition of the multigrid preconditioner in order to satisfy requirements of a preconditioner of the PCG method. Next numerical experiments show a behavior of the MGCG method and that the MGCG method is superior to both the ICCG method and the multigrid method in point of fast convergence and high parallelism. This fast convergence is understood in terms of the eigenvalue analysis of the preconditioned matrix. From this observation of the multigrid preconditioner, it is realized that the MGCG method converges in very few iterations and the multigrid preconditioner is a desirable preconditioner of the conjugate gradient method.

Vacuum stress energy density and its gravitational implications

NASA Astrophysics Data System (ADS)

Estrada, Ricardo; Fulling, Stephen A.; Kaplan, Lev; Kirsten, Klaus; Liu, Zhonghai; Milton, Kimball A.

2008-04-01

In nongravitational physics the local density of energy is often regarded as merely a bookkeeping device; only total energy has an experimental meaning—and it is only modulo a constant term. But in general relativity the local stress-energy tensor is the source term in Einstein's equation. In closed universes, and those with Kaluza-Klein dimensions, theoretical consistency demands that quantum vacuum energy should exist and have gravitational effects, although there are no boundary materials giving rise to that energy by van der Waals interactions. In the lab there are boundaries, and in general the energy density has a nonintegrable singularity as a boundary is approached (for idealized boundary conditions). As pointed out long ago by Candelas and Deutsch, in this situation there is doubt about the viability of the semiclassical Einstein equation. Our goal is to show that the divergences in the linearized Einstein equation can be renormalized to yield a plausible approximation to the finite theory that presumably exists for realistic boundary conditions. For a scalar field with Dirichlet or Neumann boundary conditions inside a rectangular parallelepiped, we have calculated by the method of images all components of the stress tensor, for all values of the conformal coupling parameter and an exponential ultraviolet cutoff parameter. The qualitative features of contributions from various classes of closed classical paths are noted. Then the Estrada-Kanwal distributional theory of asymptotics, particularly the moment expansion, is used to show that the linearized Einstein equation with the stress-energy near a plane boundary as source converges to a consistent theory when the cutoff is removed. This paper reports work in progress on a project combining researchers in Texas, Louisiana and Oklahoma. It is supported by NSF Grants PHY-0554849 and PHY-0554926.

Singular Differential Game Numerical Technique and Closed Loop Guidance and Control Strategies,

DTIC Science & Technology

1982-03-01

zero sum games one player tries to minimize and the other player tries to maxwm e payoff functions. In such games a saddle point solu- tion is sought...period- ically in a a-all time interval At tK - ti, i - O,,. e . Whe the game starts running, the pursuer takes a measurement at t 1 t 0 + At and...Loop Solutions to Non-Linear-Zero-Sum Differential Games ," Int. J. Syst., Vol. 7 (5), 1976. 41 . Johnson, D. E ., Convergence Properties of the Method

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

Mitrofanov, Oleg; Han, Zhanghua; Ding, Fei

(THz) plasmonic double-metal resonators enable enhanced light-matter coupling by utilizing strong localization of the resonant field. The closed resonator design however restricts investigations of the light-matter interaction effects. We propose and demonstrate a method for spatial mapping and spectroscopic analysis of the internal resonant THz fields in plasmonic double-metal THz resonators. We use the aperture-type scanning near-field THz time-domain microscopy and the concept of image charges to probe the THz fields confined within the resonator. The experimental method opens doors to studies of light-matter coupling in deeply sub-wavelength volumes at THz frequencies.

Large-scale exact diagonalizations reveal low-momentum scales of nuclei

NASA Astrophysics Data System (ADS)

Forssén, C.; Carlsson, B. D.; Johansson, H. T.; Sääf, D.; Bansal, A.; Hagen, G.; Papenbrock, T.

2018-03-01

Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we extend the reach of exact diagonalization methods to handle model spaces with dimension exceeding 1010 on a single compute node. This allows us to perform no-core shell model (NCSM) calculations for 6Li in model spaces up to Nmax=22 and to reveal the 4He+d halo structure of this nucleus. Still, the use of a finite harmonic-oscillator basis implies truncations in both infrared (IR) and ultraviolet (UV) length scales. These truncations impose finite-size corrections on observables computed in this basis. We perform IR extrapolations of energies and radii computed in the NCSM and with the coupled-cluster method at several fixed UV cutoffs. It is shown that this strategy enables information gain also from data that is not fully UV converged. IR extrapolations improve the accuracy of relevant bound-state observables for a range of UV cutoffs, thus making them profitable tools. We relate the momentum scale that governs the exponential IR convergence to the threshold energy for the first open decay channel. Using large-scale NCSM calculations we numerically verify this small-momentum scale of finite nuclei.

Unified implicit kinetic scheme for steady multiscale heat transfer based on the phonon Boltzmann transport equation

NASA Astrophysics Data System (ADS)

Zhang, Chuang; Guo, Zhaoli; Chen, Songze

2017-12-01

An implicit kinetic scheme is proposed to solve the stationary phonon Boltzmann transport equation (BTE) for multiscale heat transfer problem. Compared to the conventional discrete ordinate method, the present method employs a macroscopic equation to accelerate the convergence in the diffusive regime. The macroscopic equation can be taken as a moment equation for phonon BTE. The heat flux in the macroscopic equation is evaluated from the nonequilibrium distribution function in the BTE, while the equilibrium state in BTE is determined by the macroscopic equation. These two processes exchange information from different scales, such that the method is applicable to the problems with a wide range of Knudsen numbers. Implicit discretization is implemented to solve both the macroscopic equation and the BTE. In addition, a memory reduction technique, which is originally developed for the stationary kinetic equation, is also extended to phonon BTE. Numerical comparisons show that the present scheme can predict reasonable results both in ballistic and diffusive regimes with high efficiency, while the memory requirement is on the same order as solving the Fourier law of heat conduction. The excellent agreement with benchmark and the rapid converging history prove that the proposed macro-micro coupling is a feasible solution to multiscale heat transfer problems.

Attachment Versus Differentiation: The Contemporary Couple Therapy Debate.

PubMed

Hardy, Nathan R; Fisher, Adam R

2018-01-24

This paper reviews the current debate between differentiation and attachment in treating couples through exploring the tenets of crucible therapy (Schnarch, 1991) and emotionally focused couple therapy (Johnson, 2004). We provide a review of the two theories-as well as the two "pure form" example models-and explore the debate in light of the integrative movement in couple and family therapy (Lebow, 2014). We also examine points of convergence of the two theories and models, and provide clinicians and researchers with an enhanced understanding of their divergent positions. Both differentiation and attachment are developmental theories that highlight the human experience of balancing individuality and connection in adulthood. The two models converge in terms of metaconcepts that pervade their respective theories and approach. Both models capitalize on the depth and importance of the therapeutic relationship, and provide rich case conceptualization and processes of therapy. However, they substantially differ in terms of how they view the fundamental aspects of adult development, have vastly divergent approaches to how a therapist intervenes in the room, and different ideas of how a healthy couple should function. In light of the deep polarization of the two models, points of integration-particularly between the broader theories of attachment and differentiation-are offered for therapists to consider. © 2018 Family Process Institute.

Divorce and subsequent increase in uptake of antidepressant medication: a Finnish registry-based study on couple versus individual effects.

PubMed

Monden, Christiaan W S; Metsä-Simola, Niina; Saarioja, Saska; Martikainen, Pekka

2015-02-19

There is an average negative mental health effect for individuals who experience divorce. Little is known whether the pattern of such divorce effects varies within couples. We study whether the husband and wife experience similar harmful effects of divorce, whether they experience opposite effects, or whether divorce effects are purely individual. We use Finnish registry data to compare changes over a period of 5 years in antidepressant use of husbands and wives from 4,558 divorcing couples to 108,637 continuously married pairs aged 40-64, all of whom were healthy at baseline. In the period three years before and after divorce antidepressant use increases substantially. However, the likelihood of uptake of antidepressant medication during this process of divorce by one partner appears to be independent of medication uptake in the other partner. In contrast, among continuously married couples there is a clear pattern of convergence: If one partner starts to use antidepressants this increases the likelihood of uptake of antidepressant medication in the other partner. Our findings suggest that divorce effects on antidepressant use are individual and show no pattern of either convergence or divergence at the level of the couple. The increased incidence of antidepressant use associated with divorce occurs in individuals independent of what happens to their ex-partner.

A tightly-coupled domain-decomposition approach for highly nonlinear stochastic multiphysics systems

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

Taverniers, Søren; Tartakovsky, Daniel M., E-mail: dmt@ucsd.edu

2017-02-01

Multiphysics simulations often involve nonlinear components that are driven by internally generated or externally imposed random fluctuations. When used with a domain-decomposition (DD) algorithm, such components have to be coupled in a way that both accurately propagates the noise between the subdomains and lends itself to a stable and cost-effective temporal integration. We develop a conservative DD approach in which tight coupling is obtained by using a Jacobian-free Newton–Krylov (JfNK) method with a generalized minimum residual iterative linear solver. This strategy is tested on a coupled nonlinear diffusion system forced by a truncated Gaussian noise at the boundary. Enforcement ofmore » path-wise continuity of the state variable and its flux, as opposed to continuity in the mean, at interfaces between subdomains enables the DD algorithm to correctly propagate boundary fluctuations throughout the computational domain. Reliance on a single Newton iteration (explicit coupling), rather than on the fully converged JfNK (implicit) coupling, may increase the solution error by an order of magnitude. Increase in communication frequency between the DD components reduces the explicit coupling's error, but makes it less efficient than the implicit coupling at comparable error levels for all noise strengths considered. Finally, the DD algorithm with the implicit JfNK coupling resolves temporally-correlated fluctuations of the boundary noise when the correlation time of the latter exceeds some multiple of an appropriately defined characteristic diffusion time.« less

A Scalable, Parallel Approach for Multi-Point, High-Fidelity Aerostructural Optimization of Aircraft Configurations

NASA Astrophysics Data System (ADS)

Kenway, Gaetan K. W.

This thesis presents new tools and techniques developed to address the challenging problem of high-fidelity aerostructural optimization with respect to large numbers of design variables. A new mesh-movement scheme is developed that is both computationally efficient and sufficiently robust to accommodate large geometric design changes and aerostructural deformations. A fully coupled Newton-Krylov method is presented that accelerates the convergence of aerostructural systems and provides a 20% performance improvement over the traditional nonlinear block Gauss-Seidel approach and can handle more exible structures. A coupled adjoint method is used that efficiently computes derivatives for a gradient-based optimization algorithm. The implementation uses only machine accurate derivative techniques and is verified to yield fully consistent derivatives by comparing against the complex step method. The fully-coupled large-scale coupled adjoint solution method is shown to have 30% better performance than the segregated approach. The parallel scalability of the coupled adjoint technique is demonstrated on an Euler Computational Fluid Dynamics (CFD) model with more than 80 million state variables coupled to a detailed structural finite-element model of the wing with more than 1 million degrees of freedom. Multi-point high-fidelity aerostructural optimizations of a long-range wide-body, transonic transport aircraft configuration are performed using the developed techniques. The aerostructural analysis employs Euler CFD with a 2 million cell mesh and a structural finite element model with 300 000 DOF. Two design optimization problems are solved: one where takeoff gross weight is minimized, and another where fuel burn is minimized. Each optimization uses a multi-point formulation with 5 cruise conditions and 2 maneuver conditions. The optimization problems have 476 design variables are optimal results are obtained within 36 hours of wall time using 435 processors. The TOGW minimization results in a 4.2% reduction in TOGW with a 6.6% fuel burn reduction, while the fuel burn optimization resulted in a 11.2% fuel burn reduction with no change to the takeoff gross weight.

The coupling technique: A two-wave acoustic method for the study of dislocation dynamics

NASA Astrophysics Data System (ADS)

Gremaud, G.; Bujard, M.; Benoit, W.

1987-03-01

Progress in the study of dislocation dynamics has been achieved using a two-wave acoustic method, which has been called the coupling technique. In this method, the attenuation α and the velocity v of ultrasonic waves are measured in a sample submitted simultaneously to a harmonic stress σ of low frequency. Closed curves Δα(σ) and Δv/v(σ) are drawn during each cycle of the applied stress. The shapes of these curves and their evolution are characteristic of each dislocation motion mechanism which is activated by the low-frequency applied stress. For this reason, the closed curves Δα(σ) and Δv/v(σ) can be considered as signatures of the interaction mechanism which controls the low-frequency dislocation motion. In this paper, the concept of signature is presented and explained with some experimental examples. It will also be shown that theoretical models can be developed which explain very well the experimental results.

Convergence Insufficiency

MedlinePlus

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Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene

NASA Astrophysics Data System (ADS)

Li, Jing; Miranda, Henrique Pereira Coutada; Niquet, Yann-Michel; Genovese, Luigi; Duchemin, Ivan; Wirtz, Ludger; Delerue, Christophe

2015-08-01

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene and in a wide range of CNTs of different types to address this issue. The theoretical study is based on a tight-binding method and a force-constant model from which all possible electron-phonon couplings are computed. The electrical resistivity of graphene is found in very good agreement with experiments performed at high carrier density. A common methodology is applied to study the transition from one to two dimensions by considering CNTs with diameter up to 16 nm. It is found that the mobility in CNTs of increasing diameter converges to the same value, i.e., the mobility in graphene. This convergence is much faster at high temperature and high carrier density. For small-diameter CNTs, the mobility depends strongly on chirality, diameter, and the existence of a band gap.

Numerical formulation for the prediction of solid/liquid change of a binary alloy

NASA Technical Reports Server (NTRS)

Schneider, G. E.; Tiwari, S. N.

1990-01-01

A computational model is presented for the prediction of solid/liquid phase change energy transport including the influence of free convection fluid flow in the liquid phase region. The computational model considers the velocity components of all non-liquid phase change material control volumes to be zero but fully solves the coupled mass-momentum problem within the liquid region. The thermal energy model includes the entire domain and uses an enthalpy like model and a recently developed method for handling the phase change interface nonlinearity. Convergence studies are performed and comparisons made with experimental data for two different problem specifications. The convergence studies indicate that grid independence was achieved and the comparison with experimental data indicates excellent quantitative prediction of the melt fraction evolution. Qualitative data is also provided in the form of velocity vector diagrams and isotherm plots for selected times in the evolution of both problems. The computational costs incurred are quite low by comparison with previous efforts on solving these problems.

Collateral Report of Psychopathy: Convergent and Divergent Validity of the Psychopathic Personality Inventory-Short Form

PubMed Central

Iyican, Susan; Sommer, Johannah M.; Kini, Sheetal; Babcock, Julia C.

2015-01-01

Psychopathy is a personality syndrome comprised of interpersonal, affective, and behavioral features that has emerged as a correlate of intimate partner violence perpetration. One commonly used self-report measure of psychopathy is the Psychopathic Personality Inventory-Short Form. The current study employed a multi-trait, multi-method approach to test convergent and discriminant validity of the measure in partner-violent couples by comparing males’ self-report of psychopathy to the informant report of their female partner (N = 114). It was hypothesized that the female partner-report of the male’s psychopathy would be highly correlated with the male report of his own psychopathy, thus providing evidence for the construct validity and interrater reliability of the PPI-SF. Analyses found that male and female reports were correlated significantly on the two major factors of the PPI-SF. Furthermore, the female-report explained a significant amount of variance over and above men’s self-report on PAI scales designed to indicate antisocial personality traits. PMID:26213500

Simultaneous Tumor Segmentation, Image Restoration, and Blur Kernel Estimation in PET Using Multiple Regularizations

PubMed Central

Li, Laquan; Wang, Jian; Lu, Wei; Tan, Shan

2016-01-01

Accurate tumor segmentation from PET images is crucial in many radiation oncology applications. Among others, partial volume effect (PVE) is recognized as one of the most important factors degrading imaging quality and segmentation accuracy in PET. Taking into account that image restoration and tumor segmentation are tightly coupled and can promote each other, we proposed a variational method to solve both problems simultaneously in this study. The proposed method integrated total variation (TV) semi-blind de-convolution and Mumford-Shah segmentation with multiple regularizations. Unlike many existing energy minimization methods using either TV or L2 regularization, the proposed method employed TV regularization over tumor edges to preserve edge information, and L2 regularization inside tumor regions to preserve the smooth change of the metabolic uptake in a PET image. The blur kernel was modeled as anisotropic Gaussian to address the resolution difference in transverse and axial directions commonly seen in a clinic PET scanner. The energy functional was rephrased using the Γ-convergence approximation and was iteratively optimized using the alternating minimization (AM) algorithm. The performance of the proposed method was validated on a physical phantom and two clinic datasets with non-Hodgkin’s lymphoma and esophageal cancer, respectively. Experimental results demonstrated that the proposed method had high performance for simultaneous image restoration, tumor segmentation and scanner blur kernel estimation. Particularly, the recovery coefficients (RC) of the restored images of the proposed method in the phantom study were close to 1, indicating an efficient recovery of the original blurred images; for segmentation the proposed method achieved average dice similarity indexes (DSIs) of 0.79 and 0.80 for two clinic datasets, respectively; and the relative errors of the estimated blur kernel widths were less than 19% in the transversal direction and 7% in the axial direction. PMID:28603407

Iterative methods used in overlap astrometric reduction techniques do not always converge

NASA Astrophysics Data System (ADS)

Rapaport, M.; Ducourant, C.; Colin, J.; Le Campion, J. F.

1993-04-01

In this paper we prove that the classical Gauss-Seidel type iterative methods used for the solution of the reduced normal equations occurring in overlapping reduction methods of astrometry do not always converge. We exhibit examples of divergence. We then analyze an alternative algorithm proposed by Wang (1985). We prove the consistency of this algorithm and verify that it can be convergent while the Gauss-Seidel method is divergent. We conjecture the convergence of Wang method for the solution of astrometric problems using overlap techniques.

Mechanism of interlayer exchange in magnetic multilayers

NASA Astrophysics Data System (ADS)

Slonczewski, J. C.

1993-09-01

The spin-current method is used to calculate the oscillatory exchange energy that couples two semi-infinite ferromagnets with exchange-split parabolic bands which are joined by a nonmagnetic metallic spacer. A closed asymptotic formula extends the previous RKKY-type formula to the case in which the ferromagnets and spacer have different Fermi vectors. The predicted amplitude of oscillatory coupling increases steeply with Fermi vector or electron density in the spacer, as do the experimental trends reported by Parkin. Numerical computations relevant to iron support this closed formula and show that the amplitude of the biquadratic ( J2 cos 2θ) and higher-order corrections to the conventional - J1 cos θ form of energy is less than 2%.

An Initial Investigation of the Effects of Turbulence Models on the Convergence of the RK/Implicit Scheme

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Rossow, C.-C.

2008-01-01

A three-stage Runge-Kutta (RK) scheme with multigrid and an implicit preconditioner has been shown to be an effective solver for the fluid dynamic equations. This scheme has been applied to both the compressible and essentially incompressible Reynolds-averaged Navier-Stokes (RANS) equations using the algebraic turbulence model of Baldwin and Lomax (BL). In this paper we focus on the convergence of the RK/implicit scheme when the effects of turbulence are represented by either the Spalart-Allmaras model or the Wilcox k-! model, which are frequently used models in practical fluid dynamic applications. Convergence behavior of the scheme with these turbulence models and the BL model are directly compared. For this initial investigation we solve the flow equations and the partial differential equations of the turbulence models indirectly coupled. With this approach we examine the convergence behavior of each system. Both point and line symmetric Gauss-Seidel are considered for approximating the inverse of the implicit operator of the flow solver. To solve the turbulence equations we use a diagonally dominant alternating direction implicit (DDADI) scheme. Computational results are presented for three airfoil flow cases and comparisons are made with experimental data. We demonstrate that the two-dimensional RANS equations and transport-type equations for turbulence modeling can be efficiently solved with an indirectly coupled algorithm that uses the RK/implicit scheme for the flow equations.

Changes in In Situ Stress Across the Nankai and Cascadia Convergent Margins From Borehole Breakout Measurements During Ocean Drilling

NASA Astrophysics Data System (ADS)

McNeill, L.; Moore, J. C.; Yamada, Y.; Chang, C.; Tobin, H.; Kinoshita, M.; Gulick, S.; Moore, G.; Iodp Exp. 314/315/316 Science Party, &

2008-12-01

Borehole breakouts are commonly observed in borehole images shortly after drilling of continental margin sites. This study aims to compile and compare these results to determine what in situ shallow stress measurements can tell us about the larger scale tectonic regime. Recent Logging While Drilling resistivity images across the Kumano transect of the Nankai subduction zone, during Expedition 314, Stage 1 of the IODP NanTroSEIZE project, add to this dataset. Expedition 314 site data within the prism (C0001, C0004, C0006, including the megasplay fault system which may overlie the seismogenic updip limit) suggest maximum compressive stress (SHmax) is perpendicular to the margin (not parallel to the convergence vector) but is rotated through 90° at the forearc basin site (C0002). These results may point to changes in stress state of the shallow forearc from east to west: compression in the aseismic active prism (with evidence of strain partitioning of oblique convergence); and extension above the updip seismogenic zone suggesting focus of plate coupling at the plate boundary and not in the shallow forearc. Further south, ODP Leg 196 drilled the prism toe (808) with breakouts indicating SHmax parallel to the convergence vector, in contrast to Exp. 314 results. The stress state in the shallow prism at Site 808 may be affected by nearby seamount subduction or may represent differences in strain partitioning. On the Cascadia margin, two drilling legs have collected LWD borehole images (Leg 204 and Exp. 311). Leg 204 drilled 3 sites at hydrate ridge in the C Cascadia outer prism with breakout orientations variable between closely spaced sites. Prism fold axes are parallel to the margin so we might expect SHmax perpendicular to the margin as in Exp. 314. Deviations from this orientation may reflect local and surface effects (Goldberg and Janik, 2006). Exp. 311, N Cascadia, drilled 5 sites across the prism with breakouts in LWD images. Subduction is not oblique here, in contrast to the other sites discussed, and most sites indicate SHmax almost parallel to convergence and normal to major fold axes. In one case, the in situ stress orientation is also compatible with shallow normal faulting from seismic data. Site 1325, in a slope basin, deviates from this orientation and may reflect local processes. Borehole breakouts within the shallow forearc of convergent margins are often in agreement with other indications of regional tectonic stress and may be indicative of processes at depth. Deviations may represent local stresses due to gravitational processes.