Differential flatness properties and adaptive control of the hypothalamic-pituitary-adrenal axis model

NASA Astrophysics Data System (ADS)

Rigatos, Gerasimos

2016-12-01

It is shown that the model of the hypothalamic-pituitary-adrenal gland axis is a differentially flat one and this permits to transform it to the so-called linear canonical form. For the new description of the system's dynamics the transformed control inputs contain unknown terms which depend on the system's parameters. To identify these terms an adaptive fuzzy approximator is used in the control loop. Thus an adaptive fuzzy control scheme is implemented in which the unknown or unmodeled system dynamics is approximated by neurofuzzy networks and next this information is used by a feedback controller that makes the state variables (CRH - corticotropin releasing hormone, adenocortocotropic hormone - ACTH, cortisol) of the hypothalamic-pituitary-adrenal gland axis model converge to the desirable levels (setpoints). This adaptive control scheme is exclusively implemented with the use of output feedback, while the state vector elements which are not directly measured are estimated with the use of a state observer that operates in the control loop. The learning rate of the adaptive fuzzy system is suitably computed from Lyapunov analysis, so as to assure that both the learning procedure for the unknown system's parameters, the dynamics of the observer and the dynamics of the control loop will remain stable. The performed Lyapunov stability analysis depends on two Riccati equations, one associated with the feedback controller and one associated with the state observer. Finally, it is proven that for the control scheme that comprises the feedback controller, the state observer and the neurofuzzy approximator, an H-infinity tracking performance can be succeeded.

Separation of left and right lungs using 3D information of sequential CT images and a guided dynamic programming algorithm

PubMed Central

Park, Sang Cheol; Leader, Joseph Ken; Tan, Jun; Lee, Guee Sang; Kim, Soo Hyung; Na, In Seop; Zheng, Bin

2011-01-01

Objective this article presents a new computerized scheme that aims to accurately and robustly separate left and right lungs on CT examinations. Methods we developed and tested a method to separate the left and right lungs using sequential CT information and a guided dynamic programming algorithm using adaptively and automatically selected start point and end point with especially severe and multiple connections. Results the scheme successfully identified and separated all 827 connections on the total 4034 CT images in an independent testing dataset of CT examinations. The proposed scheme separated multiple connections regardless of their locations, and the guided dynamic programming algorithm reduced the computation time to approximately 4.6% in comparison with the traditional dynamic programming and avoided the permeation of the separation boundary into normal lung tissue. Conclusions The proposed method is able to robustly and accurately disconnect all connections between left and right lungs and the guided dynamic programming algorithm is able to remove redundant processing. PMID:21412104

Separation of left and right lungs using 3-dimensional information of sequential computed tomography images and a guided dynamic programming algorithm.

PubMed

Park, Sang Cheol; Leader, Joseph Ken; Tan, Jun; Lee, Guee Sang; Kim, Soo Hyung; Na, In Seop; Zheng, Bin

2011-01-01

This article presents a new computerized scheme that aims to accurately and robustly separate left and right lungs on computed tomography (CT) examinations. We developed and tested a method to separate the left and right lungs using sequential CT information and a guided dynamic programming algorithm using adaptively and automatically selected start point and end point with especially severe and multiple connections. The scheme successfully identified and separated all 827 connections on the total 4034 CT images in an independent testing data set of CT examinations. The proposed scheme separated multiple connections regardless of their locations, and the guided dynamic programming algorithm reduced the computation time to approximately 4.6% in comparison with the traditional dynamic programming and avoided the permeation of the separation boundary into normal lung tissue. The proposed method is able to robustly and accurately disconnect all connections between left and right lungs, and the guided dynamic programming algorithm is able to remove redundant processing.

Towards information-optimal simulation of partial differential equations.

PubMed

Leike, Reimar H; Enßlin, Torsten A

2018-03-01

Most simulation schemes for partial differential equations (PDEs) focus on minimizing a simple error norm of a discretized version of a field. This paper takes a fundamentally different approach; the discretized field is interpreted as data providing information about a real physical field that is unknown. This information is sought to be conserved by the scheme as the field evolves in time. Such an information theoretic approach to simulation was pursued before by information field dynamics (IFD). In this paper we work out the theory of IFD for nonlinear PDEs in a noiseless Gaussian approximation. The result is an action that can be minimized to obtain an information-optimal simulation scheme. It can be brought into a closed form using field operators to calculate the appearing Gaussian integrals. The resulting simulation schemes are tested numerically in two instances for the Burgers equation. Their accuracy surpasses finite-difference schemes on the same resolution. The IFD scheme, however, has to be correctly informed on the subgrid correlation structure. In certain limiting cases we recover well-known simulation schemes like spectral Fourier-Galerkin methods. We discuss implications of the approximations made.

Optimal approximation of harmonic growth clusters by orthogonal polynomials

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

Teodorescu, Razvan

2008-01-01

Interface dynamics in two-dimensional systems with a maximal number of conservation laws gives an accurate theoreticaI model for many physical processes, from the hydrodynamics of immiscible, viscous flows (zero surface-tension limit of Hele-Shaw flows), to the granular dynamics of hard spheres, and even diffusion-limited aggregation. Although a complete solution for the continuum case exists, efficient approximations of the boundary evolution are very useful due to their practical applications. In this article, the approximation scheme based on orthogonal polynomials with a deformed Gaussian kernel is discussed, as well as relations to potential theory.

Efficiently approximating the Pareto frontier: Hydropower dam placement in the Amazon basin

USGS Publications Warehouse

Wu, Xiaojian; Gomes-Selman, Jonathan; Shi, Qinru; Xue, Yexiang; Garcia-Villacorta, Roosevelt; Anderson, Elizabeth; Sethi, Suresh; Steinschneider, Scott; Flecker, Alexander; Gomes, Carla P.

2018-01-01

Real–world problems are often not fully characterized by a single optimal solution, as they frequently involve multiple competing objectives; it is therefore important to identify the so-called Pareto frontier, which captures solution trade-offs. We propose a fully polynomial-time approximation scheme based on Dynamic Programming (DP) for computing a polynomially succinct curve that approximates the Pareto frontier to within an arbitrarily small > 0 on treestructured networks. Given a set of objectives, our approximation scheme runs in time polynomial in the size of the instance and 1/. We also propose a Mixed Integer Programming (MIP) scheme to approximate the Pareto frontier. The DP and MIP Pareto frontier approaches have complementary strengths and are surprisingly effective. We provide empirical results showing that our methods outperform other approaches in efficiency and accuracy. Our work is motivated by a problem in computational sustainability concerning the proliferation of hydropower dams throughout the Amazon basin. Our goal is to support decision-makers in evaluating impacted ecosystem services on the full scale of the Amazon basin. Our work is general and can be applied to approximate the Pareto frontier of a variety of multiobjective problems on tree-structured networks.

An efficient nonlinear finite-difference approach in the computational modeling of the dynamics of a nonlinear diffusion-reaction equation in microbial ecology.

PubMed

Macías-Díaz, J E; Macías, Siegfried; Medina-Ramírez, I E

2013-12-01

In this manuscript, we present a computational model to approximate the solutions of a partial differential equation which describes the growth dynamics of microbial films. The numerical technique reported in this work is an explicit, nonlinear finite-difference methodology which is computationally implemented using Newton's method. Our scheme is compared numerically against an implicit, linear finite-difference discretization of the same partial differential equation, whose computer coding requires an implementation of the stabilized bi-conjugate gradient method. Our numerical results evince that the nonlinear approach results in a more efficient approximation to the solutions of the biofilm model considered, and demands less computer memory. Moreover, the positivity of initial profiles is preserved in the practice by the nonlinear scheme proposed. Copyright © 2013 Elsevier Ltd. All rights reserved.

Fully adaptive propagation of the quantum-classical Liouville equation

NASA Astrophysics Data System (ADS)

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-01

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

Fully adaptive propagation of the quantum-classical Liouville equation.

PubMed

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-15

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

Two-species boson mixture on a ring: A group-theoretic approach to the quantum dynamics of low-energy excitations

NASA Astrophysics Data System (ADS)

Penna, Vittorio; Richaud, Andrea

2017-11-01

We investigate the weak excitations of a system made up of two condensates trapped in a Bose-Hubbard ring and coupled by an interspecies repulsive interaction. Our approach, based on the Bogoliubov approximation scheme, shows that one can reduce the problem Hamiltonian to the sum of sub-Hamiltonians Ĥk, each one associated to momentum modes ±k . Each Ĥk is then recognized to be an element of a dynamical algebra. This uncommon and remarkable property allows us to present a straightforward diagonalization scheme, to find constants of motion, to highlight the significant microscopic processes, and to compute their time evolution. The proposed solution scheme is applied to a simple but nontrivial closed circuit, the trimer. The dynamics of low-energy excitations, corresponding to weakly populated vortices, is investigated considering different choices of the initial conditions and the angular-momentum transfer between the two condensates is evidenced. Finally, the condition for which the spectral collapse and dynamical instability are observed is derived analytically.

Dual adaptive dynamic control of mobile robots using neural networks.

PubMed

Bugeja, Marvin K; Fabri, Simon G; Camilleri, Liberato

2009-02-01

This paper proposes two novel dual adaptive neural control schemes for the dynamic control of nonholonomic mobile robots. The two schemes are developed in discrete time, and the robot's nonlinear dynamic functions are assumed to be unknown. Gaussian radial basis function and sigmoidal multilayer perceptron neural networks are used for function approximation. In each scheme, the unknown network parameters are estimated stochastically in real time, and no preliminary offline neural network training is used. In contrast to other adaptive techniques hitherto proposed in the literature on mobile robots, the dual control laws presented in this paper do not rely on the heuristic certainty equivalence property but account for the uncertainty in the estimates. This results in a major improvement in tracking performance, despite the plant uncertainty and unmodeled dynamics. Monte Carlo simulation and statistical hypothesis testing are used to illustrate the effectiveness of the two proposed stochastic controllers as applied to the trajectory-tracking problem of a differentially driven wheeled mobile robot.

Application of Krylov exponential propagation to fluid dynamics equations

NASA Technical Reports Server (NTRS)

Saad, Youcef; Semeraro, David

1991-01-01

An application of matrix exponentiation via Krylov subspace projection to the solution of fluid dynamics problems is presented. The main idea is to approximate the operation exp(A)v by means of a projection-like process onto a krylov subspace. This results in a computation of an exponential matrix vector product similar to the one above but of a much smaller size. Time integration schemes can then be devised to exploit this basic computational kernel. The motivation of this approach is to provide time-integration schemes that are essentially of an explicit nature but which have good stability properties.

Comparison of two integration methods for dynamic causal modeling of electrophysiological data.

PubMed

Lemaréchal, Jean-Didier; George, Nathalie; David, Olivier

2018-06-01

Dynamic causal modeling (DCM) is a methodological approach to study effective connectivity among brain regions. Based on a set of observations and a biophysical model of brain interactions, DCM uses a Bayesian framework to estimate the posterior distribution of the free parameters of the model (e.g. modulation of connectivity) and infer architectural properties of the most plausible model (i.e. model selection). When modeling electrophysiological event-related responses, the estimation of the model relies on the integration of the system of delay differential equations (DDEs) that describe the dynamics of the system. In this technical note, we compared two numerical schemes for the integration of DDEs. The first, and standard, scheme approximates the DDEs (more precisely, the state of the system, with respect to conduction delays among brain regions) using ordinary differential equations (ODEs) and solves it with a fixed step size. The second scheme uses a dedicated DDEs solver with adaptive step sizes to control error, making it theoretically more accurate. To highlight the effects of the approximation used by the first integration scheme in regard to parameter estimation and Bayesian model selection, we performed simulations of local field potentials using first, a simple model comprising 2 regions and second, a more complex model comprising 6 regions. In these simulations, the second integration scheme served as the standard to which the first one was compared. Then, the performances of the two integration schemes were directly compared by fitting a public mismatch negativity EEG dataset with different models. The simulations revealed that the use of the standard DCM integration scheme was acceptable for Bayesian model selection but underestimated the connectivity parameters and did not allow an accurate estimation of conduction delays. Fitting to empirical data showed that the models systematically obtained an increased accuracy when using the second integration scheme. We conclude that inference on connectivity strength and delay based on DCM for EEG/MEG requires an accurate integration scheme. Copyright © 2018 The Authors. Published by Elsevier Inc. All rights reserved.

Comparison of dynamical approximation schemes for nonlinear gravitaional clustering

NASA Technical Reports Server (NTRS)

Melott, Adrian L.

1994-01-01

We have recently conducted a controlled comparison of a number of approximations for gravitational clustering against the same n-body simulations. These include ordinary linear perturbation theory (Eulerian), the lognormal approximation, the adhesion approximation, the frozen-flow approximation, the Zel'dovich approximation (describable as first-order Lagrangian perturbation theory), and its second-order generalization. In the last two cases we also created new versions of the approximation by truncation, i.e., by smoothing the initial conditions with various smoothing window shapes and varying their sizes. The primary tool for comparing simulations to approximation schemes was cross-correlation of the evolved mass density fields, testing the extent to which mass was moved to the right place. The Zel'dovich approximation, with initial convolution with a Gaussian e(exp -k(exp 2)/k(sub G(exp 2)), where k(sub G) is adjusted to be just into the nonlinear regime of the evolved model (details in text) worked extremely well. Its second-order generalization worked slightly better. We recommend either n-body simulations or our modified versions of the Zel'dovich approximation, depending upon the purpose. The theoretical implication is that pancaking is implicit in all cosmological gravitational clustering, at least from Gaussian initial conditions, even when subcondensations are present. This in turn provides a natural explanation for the presence of sheets and filaments in the observed galaxy distribution. Use of the approximation scheme can permit extremely rapid generation of large numbers of realizations of model universes with good accuracy down to galaxy group mass scales.

Coupling of Coastal Wave Transformation and Computational Fluid Dynamics Models for Seakeeping Analysis

DTIC Science & Technology

2017-04-03

setup in terms of temporal and spatial discretization . The second component was an extension of existing depth-integrated wave models to describe...equations (Abbott, 1976). Discretization schemes involve numerical dispersion and dissipation that distort the true character of the governing equations...represent a leading-order approximation of the Boussinesq-type equations. Tam and Webb (1993) proposed a wavenumber-based discretization scheme to preserve

Testing approximations for non-linear gravitational clustering

NASA Technical Reports Server (NTRS)

Coles, Peter; Melott, Adrian L.; Shandarin, Sergei F.

1993-01-01

The accuracy of various analytic approximations for following the evolution of cosmological density fluctuations into the nonlinear regime is investigated. The Zel'dovich approximation is found to be consistently the best approximation scheme. It is extremely accurate for power spectra characterized by n = -1 or less; when the approximation is 'enhanced' by truncating highly nonlinear Fourier modes the approximation is excellent even for n = +1. The performance of linear theory is less spectrum-dependent, but this approximation is less accurate than the Zel'dovich one for all cases because of the failure to treat dynamics. The lognormal approximation generally provides a very poor fit to the spatial pattern.

Interpolation Method Needed for Numerical Uncertainty

NASA Technical Reports Server (NTRS)

Groves, Curtis E.; Ilie, Marcel; Schallhorn, Paul A.

2014-01-01

Using Computational Fluid Dynamics (CFD) to predict a flow field is an approximation to the exact problem and uncertainties exist. There is a method to approximate the errors in CFD via Richardson's Extrapolation. This method is based off of progressive grid refinement. To estimate the errors, the analyst must interpolate between at least three grids. This paper describes a study to find an appropriate interpolation scheme that can be used in Richardson's extrapolation or other uncertainty method to approximate errors.

Adaptive integral dynamic surface control of a hypersonic flight vehicle

NASA Astrophysics Data System (ADS)

Aslam Butt, Waseem; Yan, Lin; Amezquita S., Kendrick

2015-07-01

In this article, non-linear adaptive dynamic surface air speed and flight path angle control designs are presented for the longitudinal dynamics of a flexible hypersonic flight vehicle. The tracking performance of the control design is enhanced by introducing a novel integral term that caters to avoiding a large initial control signal. To ensure feasibility, the design scheme incorporates magnitude and rate constraints on the actuator commands. The uncertain non-linear functions are approximated by an efficient use of the neural networks to reduce the computational load. A detailed stability analysis shows that all closed-loop signals are uniformly ultimately bounded and the ? tracking performance is guaranteed. The robustness of the design scheme is verified through numerical simulations of the flexible flight vehicle model.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Distributed cooperative H∞ optimal tracking control of MIMO nonlinear multi-agent systems in strict-feedback form via adaptive dynamic programming

NASA Astrophysics Data System (ADS)

Luy, N. T.

2018-04-01

The design of distributed cooperative H∞ optimal controllers for multi-agent systems is a major challenge when the agents' models are uncertain multi-input and multi-output nonlinear systems in strict-feedback form in the presence of external disturbances. In this paper, first, the distributed cooperative H∞ optimal tracking problem is transformed into controlling the cooperative tracking error dynamics in affine form. Second, control schemes and online algorithms are proposed via adaptive dynamic programming (ADP) and the theory of zero-sum differential graphical games. The schemes use only one neural network (NN) for each agent instead of three from ADP to reduce computational complexity as well as avoid choosing initial NN weights for stabilising controllers. It is shown that despite not using knowledge of cooperative internal dynamics, the proposed algorithms not only approximate values to Nash equilibrium but also guarantee all signals, such as the NN weight approximation errors and the cooperative tracking errors in the closed-loop system, to be uniformly ultimately bounded. Finally, the effectiveness of the proposed method is shown by simulation results of an application to wheeled mobile multi-robot systems.

Implicit Total Variation Diminishing (TVD) schemes for steady-state calculations

NASA Technical Reports Server (NTRS)

Yee, H. C.; Warming, R. F.; Harten, A.

1983-01-01

The application of a new implicit unconditionally stable high resolution total variation diminishing (TVD) scheme to steady state calculations. It is a member of a one parameter family of explicit and implicit second order accurate schemes developed by Harten for the computation of weak solutions of hyperbolic conservation laws. This scheme is guaranteed not to generate spurious oscillations for a nonlinear scalar equation and a constant coefficient system. Numerical experiments show that this scheme not only has a rapid convergence rate, but also generates a highly resolved approximation to the steady state solution. A detailed implementation of the implicit scheme for the one and two dimensional compressible inviscid equations of gas dynamics is presented. Some numerical computations of one and two dimensional fluid flows containing shocks demonstrate the efficiency and accuracy of this new scheme.

Advances in numerical and applied mathematics

NASA Technical Reports Server (NTRS)

South, J. C., Jr. (Editor); Hussaini, M. Y. (Editor)

1986-01-01

This collection of papers covers some recent developments in numerical analysis and computational fluid dynamics. Some of these studies are of a fundamental nature. They address basic issues such as intermediate boundary conditions for approximate factorization schemes, existence and uniqueness of steady states for time dependent problems, and pitfalls of implicit time stepping. The other studies deal with modern numerical methods such as total variation diminishing schemes, higher order variants of vortex and particle methods, spectral multidomain techniques, and front tracking techniques. There is also a paper on adaptive grids. The fluid dynamics papers treat the classical problems of imcompressible flows in helically coiled pipes, vortex breakdown, and transonic flows.

Comparison of dynamical approximation schemes for non-linear gravitational clustering

NASA Technical Reports Server (NTRS)

Melott, Adrian L.

1994-01-01

We have recently conducted a controlled comparison of a number of approximations for gravitational clustering against the same n-body simulations. These include ordinary linear perturbation theory (Eulerian), the adhesion approximation, the frozen-flow approximation, the Zel'dovich approximation (describable as first-order Lagrangian perturbation theory), and its second-order generalization. In the last two cases we also created new versions of approximation by truncation, i.e., smoothing the initial conditions by various smoothing window shapes and varying their sizes. The primary tool for comparing simulations to approximation schemes was crosscorrelation of the evolved mass density fields, testing the extent to which mass was moved to the right place. The Zel'dovich approximation, with initial convolution with a Gaussian e(exp -k(exp 2)/k(exp 2, sub G)) where k(sub G) is adjusted to be just into the nonlinear regime of the evolved model (details in text) worked extremely well. Its second-order generalization worked slightly better. All other schemes, including those proposed as generalizations of the Zel'dovich approximation created by adding forces, were in fact generally worse by this measure. By explicitly checking, we verified that the success of our best-choice was a result of the best treatment of the phases of nonlinear Fourier components. Of all schemes tested, the adhesion approximation produced the most accurate nonlinear power spectrum and density distribution, but its phase errors suggest mass condensations were moved to slightly the wrong location. Due to its better reproduction of the mass density distribution function and power spectrum, it might be preferred for some uses. We recommend either n-body simulations or our modified versions of the Zel'dovich approximation, depending upon the purpose. The theoretical implication is that pancaking is implicit in all cosmological gravitational clustering, at least from Gaussian initial conditions, even when subcondensations are present.

Efficient compression of molecular dynamics trajectory files.

PubMed

Marais, Patrick; Kenwood, Julian; Smith, Keegan Carruthers; Kuttel, Michelle M; Gain, James

2012-10-15

We investigate whether specific properties of molecular dynamics trajectory files can be exploited to achieve effective file compression. We explore two classes of lossy, quantized compression scheme: "interframe" predictors, which exploit temporal coherence between successive frames in a simulation, and more complex "intraframe" schemes, which compress each frame independently. Our interframe predictors are fast, memory-efficient and well suited to on-the-fly compression of massive simulation data sets, and significantly outperform the benchmark BZip2 application. Our schemes are configurable: atomic positional accuracy can be sacrificed to achieve greater compression. For high fidelity compression, our linear interframe predictor gives the best results at very little computational cost: at moderate levels of approximation (12-bit quantization, maximum error ≈ 10(-2) Å), we can compress a 1-2 fs trajectory file to 5-8% of its original size. For 200 fs time steps-typically used in fine grained water diffusion experiments-we can compress files to ~25% of their input size, still substantially better than BZip2. While compression performance degrades with high levels of quantization, the simulation error is typically much greater than the associated approximation error in such cases. Copyright © 2012 Wiley Periodicals, Inc.

Dynamical emergence of Markovianity in local time scheme.

PubMed

Jeknić-Dugić, J; Arsenijević, M; Dugić, M

2016-06-01

Recently we pointed out the so-called local time scheme as a novel approach to quantum foundations that solves the preferred pointer-basis problem. In this paper, we introduce and analyse in depth a rather non-standard dynamical map that is imposed by the scheme. On the one hand, the map does not allow for introducing a properly defined generator of the evolution nor does it represent a quantum channel. On the other hand, the map is linear, positive, trace preserving and unital as well as completely positive, but is not divisible and therefore non-Markovian. Nevertheless, we provide quantitative criteria for dynamical emergence of time-coarse-grained Markovianity, for exact dynamics of an open system, as well as for operationally defined approximation of a closed or open many-particle system. A closed system never reaches a steady state, whereas an open system may reach a unique steady state given by the Lüders-von Neumann formula; where the smaller the open system, the faster a steady state is attained. These generic findings extend the standard open quantum systems theory and substantially tackle certain cosmological issues.

An adaptive critic-based scheme for consensus control of nonlinear multi-agent systems

NASA Astrophysics Data System (ADS)

Heydari, Ali; Balakrishnan, S. N.

2014-12-01

The problem of decentralised consensus control of a network of heterogeneous nonlinear systems is formulated as an optimal tracking problem and a solution is proposed using an approximate dynamic programming based neurocontroller. The neurocontroller training comprises an initial offline training phase and an online re-optimisation phase to account for the fact that the reference signal subject to tracking is not fully known and available ahead of time, i.e., during the offline training phase. As long as the dynamics of the agents are controllable, and the communication graph has a directed spanning tree, this scheme guarantees the synchronisation/consensus even under switching communication topology and directed communication graph. Finally, an aerospace application is selected for the evaluation of the performance of the method. Simulation results demonstrate the potential of the scheme.

Linear approximations of global behaviors in nonlinear systems with moderate or strong noise

NASA Astrophysics Data System (ADS)

Liang, Junhao; Din, Anwarud; Zhou, Tianshou

2018-03-01

While many physical or chemical systems can be modeled by nonlinear Langevin equations (LEs), dynamical analysis of these systems is challenging in the cases of moderate and strong noise. Here we develop a linear approximation scheme, which can transform an often intractable LE into a linear set of binomial moment equations (BMEs). This scheme provides a feasible way to capture nonlinear behaviors in the sense of probability distribution and is effective even when the noise is moderate or big. Based on BMEs, we further develop a noise reduction technique, which can effectively handle tough cases where traditional small-noise theories are inapplicable. The overall method not only provides an approximation-based paradigm to analysis of the local and global behaviors of nonlinear noisy systems but also has a wide range of applications.

Terminal Sliding Mode-Based Consensus Tracking Control for Networked Uncertain Mechanical Systems on Digraphs.

PubMed

Chen, Gang; Song, Yongduan; Guan, Yanfeng

2018-03-01

This brief investigates the finite-time consensus tracking control problem for networked uncertain mechanical systems on digraphs. A new terminal sliding-mode-based cooperative control scheme is developed to guarantee that the tracking errors converge to an arbitrarily small bound around zero in finite time. All the networked systems can have different dynamics and all the dynamics are unknown. A neural network is used at each node to approximate the local unknown dynamics. The control schemes are implemented in a fully distributed manner. The proposed control method eliminates some limitations in the existing terminal sliding-mode-based consensus control methods and extends the existing analysis methods to the case of directed graphs. Simulation results on networked robot manipulators are provided to show the effectiveness of the proposed control algorithms.

An atomistic simulation scheme for modeling crystal formation from solution.

PubMed

Kawska, Agnieszka; Brickmann, Jürgen; Kniep, Rüdiger; Hochrein, Oliver; Zahn, Dirk

2006-01-14

We present an atomistic simulation scheme for investigating crystal growth from solution. Molecular-dynamics simulation studies of such processes typically suffer from considerable limitations concerning both system size and simulation times. In our method this time-length scale problem is circumvented by an iterative scheme which combines a Monte Carlo-type approach for the identification of ion adsorption sites and, after each growth step, structural optimization of the ion cluster and the solvent by means of molecular-dynamics simulation runs. An important approximation of our method is based on assuming full structural relaxation of the aggregates between each of the growth steps. This concept only holds for compounds of low solubility. To illustrate our method we studied CaF2 aggregate growth from aqueous solution, which may be taken as prototypes for compounds of very low solubility. The limitations of our simulation scheme are illustrated by the example of NaCl aggregation from aqueous solution, which corresponds to a solute/solvent combination of very high salt solubility.

Applying the Explicit Time Central Difference Method for Numerical Simulation of the Dynamic Behavior of Elastoplastic Flexible Reinforced Plates

NASA Astrophysics Data System (ADS)

Yankovskii, A. P.

2017-12-01

Based on a stepwise algorithm involving central finite differences for the approximation in time, a mathematical model is developed for elastoplastic deformation of cross-reinforced plates with isotropically hardening materials of components of the composition. The model allows obtaining the solution of elastoplastic problems at discrete points in time by an explicit scheme. The initial boundary value problem of the dynamic behavior of flexible plates reinforced in their own plane is formulated in the von Kármán approximation with allowance for their weakened resistance to the transverse shear. With a common approach, the resolving equations corresponding to two variants of the Timoshenko theory are obtained. An explicit "cross" scheme for numerical integration of the posed initial boundary value problem has been constructed. The scheme is consistent with the incremental algorithm used for simulating the elastoplastic behavior of a reinforced medium. Calculations of the dynamic behavior have been performed for elastoplastic cylindrical bending of differently reinforced fiberglass rectangular elongated plates. It is shown that the reinforcement structure significantly affects their elastoplastic dynamic behavior. It has been found that the classical theory of plates is as a rule unacceptable for carrying out the required calculations (except for very thin plates), and the first version of the Timoshenko theory yields reasonable results only in cases of relatively thin constructions reinforced by lowmodulus fibers. Proceeding from the results of the work, it is recommended to use the second variant of the Timoshenko theory (as a more accurate one) for calculations of the elastoplastic behavior of reinforced plates.

Optimal Guaranteed Cost Sliding Mode Control for Constrained-Input Nonlinear Systems With Matched and Unmatched Disturbances.

PubMed

Zhang, Huaguang; Qu, Qiuxia; Xiao, Geyang; Cui, Yang

2018-06-01

Based on integral sliding mode and approximate dynamic programming (ADP) theory, a novel optimal guaranteed cost sliding mode control is designed for constrained-input nonlinear systems with matched and unmatched disturbances. When the system moves on the sliding surface, the optimal guaranteed cost control problem of sliding mode dynamics is transformed into the optimal control problem of a reformulated auxiliary system with a modified cost function. The ADP algorithm based on single critic neural network (NN) is applied to obtain the approximate optimal control law for the auxiliary system. Lyapunov techniques are used to demonstrate the convergence of the NN weight errors. In addition, the derived approximate optimal control is verified to guarantee the sliding mode dynamics system to be stable in the sense of uniform ultimate boundedness. Some simulation results are presented to verify the feasibility of the proposed control scheme.

Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

NASA Astrophysics Data System (ADS)

de Melo, Pedro Miguel M. C.; Marini, Andrea

2016-04-01

We present a full ab initio description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach, the quantized nature of the electromagnetic field as well as of the nuclear oscillations is fully taken into account. The result is a set of integrodifferential equations, written on the Keldysh contour, for the Green's functions of electrons, phonons, and photons where the different kinds of interactions are merged together. We then concentrate on the electronic dynamics in order to reduce the problem to a computationally feasible approach. By using the generalized Baym-Kadanoff ansatz and the completed collision approximation, we introduce a series of efficient but controllable approximations. In this way, we reduce all equations to a set of decoupled equations for the density matrix that describe all kinds of static and dynamical correlations. The final result is a coherent, general, and inclusive scheme to calculate several physical quantities: carrier dynamics, transient photoabsorption, and light emission, all of which include, at the same time, electron-electron, electron-phonon, and electron-photon interactions. We further discuss how all these observables can be easily calculated within the present scheme using a fully atomistic ab initio approach.

Leap-dynamics: efficient sampling of conformational space of proteins and peptides in solution.

PubMed

Kleinjung, J; Bayley, P; Fraternali, F

2000-03-31

A molecular simulation scheme, called Leap-dynamics, that provides efficient sampling of protein conformational space in solution is presented. The scheme is a combined approach using a fast sampling method, imposing conformational 'leaps' to force the system over energy barriers, and molecular dynamics (MD) for refinement. The presence of solvent is approximated by a potential of mean force depending on the solvent accessible surface area. The method has been successfully applied to N-acetyl-L-alanine-N-methylamide (alanine dipeptide), sampling experimentally observed conformations inaccessible to MD alone under the chosen conditions. The method predicts correctly the increased partial flexibility of the mutant Y35G compared to native bovine pancreatic trypsin inhibitor. In particular, the improvement over MD consists of the detection of conformational flexibility that corresponds closely to slow motions identified by nuclear magnetic resonance techniques.

Geometric integration in Born-Oppenheimer molecular dynamics.

PubMed

Odell, Anders; Delin, Anna; Johansson, Börje; Cawkwell, Marc J; Niklasson, Anders M N

2011-12-14

Geometric integration schemes for extended Lagrangian self-consistent Born-Oppenheimer molecular dynamics, including a weak dissipation to remove numerical noise, are developed and analyzed. The extended Lagrangian framework enables the geometric integration of both the nuclear and electronic degrees of freedom. This provides highly efficient simulations that are stable and energy conserving even under incomplete and approximate self-consistent field (SCF) convergence. We investigate three different geometric integration schemes: (1) regular time reversible Verlet, (2) second order optimal symplectic, and (3) third order optimal symplectic. We look at energy conservation, accuracy, and stability as a function of dissipation, integration time step, and SCF convergence. We find that the inclusion of dissipation in the symplectic integration methods gives an efficient damping of numerical noise or perturbations that otherwise may accumulate from finite arithmetics in a perfect reversible dynamics. © 2011 American Institute of Physics

Prediction and control of slender-wing rock

NASA Technical Reports Server (NTRS)

Kandil, Osama A.; Salman, Ahmed A.

1992-01-01

The unsteady Euler equations and the Euler equations of rigid-body dynamics, both written in the moving frame of reference, are sequentially solved to simulate the limit-cycle rock motion of slender delta wings. The governing equations of the fluid flow and the dynamics of the present multidisciplinary problem are solved using an implicit, approximately-factored, central-difference-like, finite-volume scheme and a four-stage Runge-Kutta scheme, respectively. For the control of wing-rock motion, leading-edge flaps are forced to oscillate anti-symmetrically at prescribed frequency and amplitude, which are tuned in order to suppress the rock motion. Since the computational grid deforms due to the leading-edge flaps motion, the grid is dynamically deformed using the Navier-displacement equations. Computational applications cover locally-conical and three-dimensional solutions for the wing-rock simulation and its control.

A structure adapted multipole method for electrostatic interactions in protein dynamics

NASA Astrophysics Data System (ADS)

Niedermeier, Christoph; Tavan, Paul

1994-07-01

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

The unstaggered extension to GFDL's FV3 dynamical core on the cubed-sphere

NASA Astrophysics Data System (ADS)

Chen, X.; Lin, S. J.; Harris, L.

2017-12-01

Finite-volume schemes have become popular for atmospheric transport since they provide intrinsic mass conservation to constituent species. Many CFD codes use unstaggered discretizations for finite volume methods with an approximate Riemann solver. However, this approach is inefficient for geophysical flows due to the complexity of the Riemann solver. We introduce a Low Mach number Approximate Riemann Solver (LMARS) simplified using assumptions appropriate for atmospheric flows: the wind speed is much slower than the sound speed, weak discontinuities, and locally uniform sound wave velocity. LMARS makes possible a Riemann-solver-based dynamical core comparable in computational efficiency to many current dynamical cores. We will present a 3D finite-volume dynamical core using LMARS in a cubed-sphere geometry with a vertically Lagrangian discretization. Results from standard idealized test cases will be discussed.

Airborne Simulation of Launch Vehicle Dynamics

NASA Technical Reports Server (NTRS)

Gilligan, Eric T.; Miller, Christopher J.; Hanson, Curtis E.; Orr, Jeb S.

2014-01-01

In this paper we present a technique for approximating the short-period dynamics of an exploration-class launch vehicle during flight test with a high-performance surrogate aircraft in relatively benign endoatmospheric flight conditions. The surrogate vehicle relies upon a nonlinear dynamic inversion scheme with proportional-integral feedback to drive a subset of the aircraft states into coincidence with the states of a time-varying reference model that simulates the unstable rigid body dynamics, servodynamics, and parasitic elastic and sloshing dynamics of the launch vehicle. The surrogate aircraft flies a constant pitch rate trajectory to approximate the boost phase gravity-turn ascent, and the aircraft's closed-loop bandwidth is sufficient to simulate the launch vehicle's fundamental lateral bending and sloshing modes by exciting the rigid body dynamics of the aircraft. A novel control allocation scheme is employed to utilize the aircraft's relatively fast control effectors in inducing various failure modes for the purposes of evaluating control system performance. Sufficient dynamic similarity is achieved such that the control system under evaluation is optimized for the full-scale vehicle with no changes to its parameters, and pilot-control system interaction studies can be performed to characterize the effects of guidance takeover during boost. High-fidelity simulation and flight test results are presented that demonstrate the efficacy of the design in simulating the Space Launch System (SLS) launch vehicle dynamics using NASA Dryden Flight Research Center's Full-scale Advanced Systems Testbed (FAST), a modified F/A-18 airplane, over a range of scenarios designed to stress the SLS's adaptive augmenting control (AAC) algorithm.

Lessons on electronic decoherence in molecules from exact modeling

NASA Astrophysics Data System (ADS)

Hu, Wenxiang; Gu, Bing; Franco, Ignacio

2018-04-01

Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the electronic decoherence dynamics of a model many-body molecular system described by the Su-Schrieffer-Heeger Hamiltonian with Hubbard electron-electron interactions using an exact method in which both electronic and nuclear degrees of freedom are taken into account explicitly and fully quantum mechanically. To represent the electron-nuclear Hamiltonian in matrix form and propagate the dynamics, the computations employ the Jordan-Wigner transformation for the fermionic creation/annihilation operators and the discrete variable representation for the nuclear operators. The simulations offer a standard for electronic decoherence that can be used to test approximations. They also provide a useful platform to answer fundamental questions about electronic decoherence that cannot be addressed through approximate or implicit schemes. Specifically, through simulations, we isolate basic mechanisms for electronic coherence loss and demonstrate that electronic decoherence is possible even for one-dimensional nuclear bath. Furthermore, we show that (i) decreasing the mass of the bath generally leads to faster electronic decoherence; (ii) electron-electron interactions strongly affect the electronic decoherence when the electron-nuclear dynamics is not pure-dephasing; (iii) classical bath models with initial conditions sampled from the Wigner distribution accurately capture the short-time electronic decoherence dynamics; (iv) model separable initial superpositions often used to understand decoherence after photoexcitation are only relevant in experiments that employ delta-like laser pulses to initiate the dynamics. These insights can be employed to interpret and properly model coherence phenomena in molecules.

Stability analysis and nonstandard Grünwald-Letnikov scheme for a fractional order predator-prey model with ratio-dependent functional response

NASA Astrophysics Data System (ADS)

Suryanto, Agus; Darti, Isnani

2017-12-01

In this paper we discuss a fractional order predator-prey model with ratio-dependent functional response. The dynamical properties of this model is analyzed. Here we determine all equilibrium points of this model including their existence conditions and their stability properties. It is found that the model has two type of equilibria, namely the predator-free point and the co-existence point. If there is no co-existence equilibrium, i.e. when the coefficient of conversion from the functional response into the growth rate of predator is less than the death rate of predator, then the predator-free point is asymptotically stable. On the other hand, if the co-existence point exists then this equilibrium is conditionally stable. We also construct a nonstandard Grnwald-Letnikov (NSGL) numerical scheme for the propose model. This scheme is a combination of the Grnwald-Letnikov approximation and the nonstandard finite difference scheme. This scheme is implemented in MATLAB and used to perform some simulations. It is shown that our numerical solutions are consistent with the dynamical properties of our fractional predator-prey model.

Finite element dynamic analysis on CDC STAR-100 computer

NASA Technical Reports Server (NTRS)

Noor, A. K.; Lambiotte, J. J., Jr.

1978-01-01

Computational algorithms are presented for the finite element dynamic analysis of structures on the CDC STAR-100 computer. The spatial behavior is described using higher-order finite elements. The temporal behavior is approximated by using either the central difference explicit scheme or Newmark's implicit scheme. In each case the analysis is broken up into a number of basic macro-operations. Discussion is focused on the organization of the computation and the mode of storage of different arrays to take advantage of the STAR pipeline capability. The potential of the proposed algorithms is discussed and CPU times are given for performing the different macro-operations for a shell modeled by higher order composite shallow shell elements having 80 degrees of freedom.

Simple, Fast and Accurate Implementation of the Diffusion Approximation Algorithm for Stochastic Ion Channels with Multiple States

PubMed Central

Orio, Patricio; Soudry, Daniel

2012-01-01

Background The phenomena that emerge from the interaction of the stochastic opening and closing of ion channels (channel noise) with the non-linear neural dynamics are essential to our understanding of the operation of the nervous system. The effects that channel noise can have on neural dynamics are generally studied using numerical simulations of stochastic models. Algorithms based on discrete Markov Chains (MC) seem to be the most reliable and trustworthy, but even optimized algorithms come with a non-negligible computational cost. Diffusion Approximation (DA) methods use Stochastic Differential Equations (SDE) to approximate the behavior of a number of MCs, considerably speeding up simulation times. However, model comparisons have suggested that DA methods did not lead to the same results as in MC modeling in terms of channel noise statistics and effects on excitability. Recently, it was shown that the difference arose because MCs were modeled with coupled gating particles, while the DA was modeled using uncoupled gating particles. Implementations of DA with coupled particles, in the context of a specific kinetic scheme, yielded similar results to MC. However, it remained unclear how to generalize these implementations to different kinetic schemes, or whether they were faster than MC algorithms. Additionally, a steady state approximation was used for the stochastic terms, which, as we show here, can introduce significant inaccuracies. Main Contributions We derived the SDE explicitly for any given ion channel kinetic scheme. The resulting generic equations were surprisingly simple and interpretable – allowing an easy, transparent and efficient DA implementation, avoiding unnecessary approximations. The algorithm was tested in a voltage clamp simulation and in two different current clamp simulations, yielding the same results as MC modeling. Also, the simulation efficiency of this DA method demonstrated considerable superiority over MC methods, except when short time steps or low channel numbers were used. PMID:22629320

Upwind and symmetric shock-capturing schemes

NASA Technical Reports Server (NTRS)

Yee, H. C.

1987-01-01

The development of numerical methods for hyperbolic conservation laws has been a rapidly growing area for the last ten years. Many of the fundamental concepts and state-of-the-art developments can only be found in meeting proceedings or internal reports. This review paper attempts to give an overview and a unified formulation of a class of shock-capturing methods. Special emphasis is on the construction of the basic nonlinear scalar second-order schemes and the methods of extending these nonlinear scalar schemes to nonlinear systems via the extact Riemann solver, approximate Riemann solvers, and flux-vector splitting approaches. Generalization of these methods to efficiently include real gases and large systems of nonequilibrium flows is discussed. The performance of some of these schemes is illustrated by numerical examples for one-, two- and three-dimensional gas dynamics problems.

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.

Optimal mapping of neural-network learning on message-passing multicomputers

NASA Technical Reports Server (NTRS)

Chu, Lon-Chan; Wah, Benjamin W.

1992-01-01

A minimization of learning-algorithm completion time is sought in the present optimal-mapping study of the learning process in multilayer feed-forward artificial neural networks (ANNs) for message-passing multicomputers. A novel approximation algorithm for mappings of this kind is derived from observations of the dominance of a parallel ANN algorithm over its communication time. Attention is given to both static and dynamic mapping schemes for systems with static and dynamic background workloads, as well as to experimental results obtained for simulated mappings on multicomputers with dynamic background workloads.

Neural-network-observer-based optimal control for unknown nonlinear systems using adaptive dynamic programming

NASA Astrophysics Data System (ADS)

Liu, Derong; Huang, Yuzhu; Wang, Ding; Wei, Qinglai

2013-09-01

In this paper, an observer-based optimal control scheme is developed for unknown nonlinear systems using adaptive dynamic programming (ADP) algorithm. First, a neural-network (NN) observer is designed to estimate system states. Then, based on the observed states, a neuro-controller is constructed via ADP method to obtain the optimal control. In this design, two NN structures are used: a three-layer NN is used to construct the observer which can be applied to systems with higher degrees of nonlinearity and without a priori knowledge of system dynamics, and a critic NN is employed to approximate the value function. The optimal control law is computed using the critic NN and the observer NN. Uniform ultimate boundedness of the closed-loop system is guaranteed. The actor, critic, and observer structures are all implemented in real-time, continuously and simultaneously. Finally, simulation results are presented to demonstrate the effectiveness of the proposed control scheme.

Multiple grid problems on concurrent-processing computers

NASA Technical Reports Server (NTRS)

Eberhardt, D. S.; Baganoff, D.

1986-01-01

Three computer codes were studied which make use of concurrent processing computer architectures in computational fluid dynamics (CFD). The three parallel codes were tested on a two processor multiple-instruction/multiple-data (MIMD) facility at NASA Ames Research Center, and are suggested for efficient parallel computations. The first code is a well-known program which makes use of the Beam and Warming, implicit, approximate factored algorithm. This study demonstrates the parallelism found in a well-known scheme and it achieved speedups exceeding 1.9 on the two processor MIMD test facility. The second code studied made use of an embedded grid scheme which is used to solve problems having complex geometries. The particular application for this study considered an airfoil/flap geometry in an incompressible flow. The scheme eliminates some of the inherent difficulties found in adapting approximate factorization techniques onto MIMD machines and allows the use of chaotic relaxation and asynchronous iteration techniques. The third code studied is an application of overset grids to a supersonic blunt body problem. The code addresses the difficulties encountered when using embedded grids on a compressible, and therefore nonlinear, problem. The complex numerical boundary system associated with overset grids is discussed and several boundary schemes are suggested. A boundary scheme based on the method of characteristics achieved the best results.

Multivariate moment closure techniques for stochastic kinetic models

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

Lakatos, Eszter, E-mail: e.lakatos13@imperial.ac.uk; Ale, Angelique; Kirk, Paul D. W.

2015-09-07

Stochastic effects dominate many chemical and biochemical processes. Their analysis, however, can be computationally prohibitively expensive and a range of approximation schemes have been proposed to lighten the computational burden. These, notably the increasingly popular linear noise approximation and the more general moment expansion methods, perform well for many dynamical regimes, especially linear systems. At higher levels of nonlinearity, it comes to an interplay between the nonlinearities and the stochastic dynamics, which is much harder to capture correctly by such approximations to the true stochastic processes. Moment-closure approaches promise to address this problem by capturing higher-order terms of the temporallymore » evolving probability distribution. Here, we develop a set of multivariate moment-closures that allows us to describe the stochastic dynamics of nonlinear systems. Multivariate closure captures the way that correlations between different molecular species, induced by the reaction dynamics, interact with stochastic effects. We use multivariate Gaussian, gamma, and lognormal closure and illustrate their use in the context of two models that have proved challenging to the previous attempts at approximating stochastic dynamics: oscillations in p53 and Hes1. In addition, we consider a larger system, Erk-mediated mitogen-activated protein kinases signalling, where conventional stochastic simulation approaches incur unacceptably high computational costs.« less

Stochastic optimal control of ultradiffusion processes with application to dynamic portfolio management

NASA Astrophysics Data System (ADS)

Marcozzi, Michael D.

2008-12-01

We consider theoretical and approximation aspects of the stochastic optimal control of ultradiffusion processes in the context of a prototype model for the selling price of a European call option. Within a continuous-time framework, the dynamic management of a portfolio of assets is effected through continuous or point control, activation costs, and phase delay. The performance index is derived from the unique weak variational solution to the ultraparabolic Hamilton-Jacobi equation; the value function is the optimal realization of the performance index relative to all feasible portfolios. An approximation procedure based upon a temporal box scheme/finite element method is analyzed; numerical examples are presented in order to demonstrate the viability of the approach.

Capture approximations beyond a statistical quantum mechanical method for atom-diatom reactions

NASA Astrophysics Data System (ADS)

Barrios, Lizandra; Rubayo-Soneira, Jesús; González-Lezana, Tomás

2016-03-01

Statistical techniques constitute useful approaches to investigate atom-diatom reactions mediated by insertion dynamics which involves complex-forming mechanisms. Different capture schemes based on energy considerations regarding the specific diatom rovibrational states are suggested to evaluate the corresponding probabilities of formation of such collision species between reactants and products in an attempt to test reliable alternatives for computationally demanding processes. These approximations are tested in combination with a statistical quantum mechanical method for the S + H2(v = 0 ,j = 1) → SH + H and Si + O2(v = 0 ,j = 1) → SiO + O reactions, where this dynamical mechanism plays a significant role, in order to probe their validity.

Monotonic Derivative Correction for Calculation of Supersonic Flows

ERIC Educational Resources Information Center

Bulat, Pavel V.; Volkov, Konstantin N.

2016-01-01

Aim of the study: This study examines numerical methods for solving the problems in gas dynamics, which are based on an exact or approximate solution to the problem of breakdown of an arbitrary discontinuity (the Riemann problem). Results: Comparative analysis of finite difference schemes for the Euler equations integration is conducted on the…

Time domain convergence properties of Lyapunov stable penalty methods

NASA Technical Reports Server (NTRS)

Kurdila, A. J.; Sunkel, John

1991-01-01

Linear hyperbolic partial differential equations are analyzed using standard techniques to show that a sequence of solutions generated by the Liapunov stable penalty equations approaches the solution of the differential-algebraic equations governing the dynamics of multibody problems arising in linear vibrations. The analysis does not require that the system be conservative and does not impose any specific integration scheme. Variational statements are derived which bound the error in approximation by the norm of the constraint violation obtained in the approximate solutions.

Airborne Simulation of Launch Vehicle Dynamics

NASA Technical Reports Server (NTRS)

Miller, Christopher J.; Orr, Jeb S.; Hanson, Curtis E.; Gilligan, Eric T.

2015-01-01

In this paper we present a technique for approximating the short-period dynamics of an exploration-class launch vehicle during flight test with a high-performance surrogate aircraft in relatively benign endoatmospheric flight conditions. The surrogate vehicle relies upon a nonlinear dynamic inversion scheme with proportional-integral feedback to drive a subset of the aircraft states into coincidence with the states of a time-varying reference model that simulates the unstable rigid body dynamics, servodynamics, and parasitic elastic and sloshing dynamics of the launch vehicle. The surrogate aircraft flies a constant pitch rate trajectory to approximate the boost phase gravity turn ascent, and the aircraft's closed-loop bandwidth is sufficient to simulate the launch vehicle's fundamental lateral bending and sloshing modes by exciting the rigid body dynamics of the aircraft. A novel control allocation scheme is employed to utilize the aircraft's relatively fast control effectors in inducing various failure modes for the purposes of evaluating control system performance. Sufficient dynamic similarity is achieved such that the control system under evaluation is configured for the full-scale vehicle with no changes to its parameters, and pilot-control system interaction studies can be performed to characterize the effects of guidance takeover during boost. High-fidelity simulation and flight-test results are presented that demonstrate the efficacy of the design in simulating the Space Launch System (SLS) launch vehicle dynamics using the National Aeronautics and Space Administration (NASA) Armstrong Flight Research Center Fullscale Advanced Systems Testbed (FAST), a modified F/A-18 airplane (McDonnell Douglas, now The Boeing Company, Chicago, Illinois), over a range of scenarios designed to stress the SLS's Adaptive Augmenting Control (AAC) algorithm.

Study of stability of the difference scheme for the model problem of the gaslift process

NASA Astrophysics Data System (ADS)

Temirbekov, Nurlan; Turarov, Amankeldy

2017-09-01

The paper studies a model of the gaslift process where the motion in a gas-lift well is described by partial differential equations. The system describing the studied process consists of equations of motion, continuity, equations of thermodynamic state, and hydraulic resistance. A two-layer finite-difference Lax-Vendroff scheme is constructed for the numerical solution of the problem. The stability of the difference scheme for the model problem is investigated using the method of a priori estimates, the order of approximation is investigated, the algorithm for numerical implementation of the gaslift process model is given, and the graphs are presented. The development and investigation of difference schemes for the numerical solution of systems of equations of gas dynamics makes it possible to obtain simultaneously exact and monotonic solutions.

Optimizing Motion Planning for Hyper Dynamic Manipulator

NASA Astrophysics Data System (ADS)

Aboura, Souhila; Omari, Abdelhafid; Meguenni, Kadda Zemalache

2012-01-01

This paper investigates the optimal motion planning for an hyper dynamic manipulator. As case study, we consider a golf swing robot which is consisting with two actuated joint and a mechanical stoppers. Genetic Algorithm (GA) technique is proposed to solve the optimal golf swing motion which is generated by Fourier series approximation. The objective function for GA approach is to minimizing the intermediate and final state, minimizing the robot's energy consummation and maximizing the robot's speed. Obtained simulation results show the effectiveness of the proposed scheme.

Numerical binary black hole mergers in dynamical Chern-Simons gravity: Scalar field

NASA Astrophysics Data System (ADS)

Okounkova, Maria; Stein, Leo C.; Scheel, Mark A.; Hemberger, Daniel A.

2017-08-01

Testing general relativity in the nonlinear, dynamical, strong-field regime of gravity is one of the major goals of gravitational wave astrophysics. Performing precision tests of general relativity (GR) requires numerical inspiral, merger, and ringdown waveforms for binary black hole (BBH) systems in theories beyond GR. Currently, GR and scalar-tensor gravity are the only theories amenable to numerical simulations. In this article, we present a well-posed perturbation scheme for numerically integrating beyond-GR theories that have a continuous limit to GR. We demonstrate this scheme by simulating BBH mergers in dynamical Chern-Simons gravity (dCS), to linear order in the perturbation parameter. We present mode waveforms and energy fluxes of the dCS pseudoscalar field from our numerical simulations. We find good agreement with analytic predictions at early times, including the absence of pseudoscalar dipole radiation. We discover new phenomenology only accessible through numerics: a burst of dipole radiation during merger. We also quantify the self-consistency of the perturbation scheme. Finally, we estimate bounds that GR-consistent LIGO detections could place on the new dCS length scale, approximately ℓ≲O (10 ) km .

Neural Network Assisted Inverse Dynamic Guidance for Terminally Constrained Entry Flight

PubMed Central

Chen, Wanchun

2014-01-01

This paper presents a neural network assisted entry guidance law that is designed by applying Bézier approximation. It is shown that a fully constrained approximation of a reference trajectory can be made by using the Bézier curve. Applying this approximation, an inverse dynamic system for an entry flight is solved to generate guidance command. The guidance solution thus gotten ensures terminal constraints for position, flight path, and azimuth angle. In order to ensure terminal velocity constraint, a prediction of the terminal velocity is required, based on which, the approximated Bézier curve is adjusted. An artificial neural network is used for this prediction of the terminal velocity. The method enables faster implementation in achieving fully constrained entry flight. Results from simulations indicate improved performance of the neural network assisted method. The scheme is expected to have prospect for further research on automated onboard control of terminal velocity for both reentry and terminal guidance laws. PMID:24723821

Approximation algorithms for scheduling unrelated parallel machines with release dates

NASA Astrophysics Data System (ADS)

Avdeenko, T. V.; Mesentsev, Y. A.; Estraykh, I. V.

2017-01-01

In this paper we propose approaches to optimal scheduling of unrelated parallel machines with release dates. One approach is based on the scheme of dynamic programming modified with adaptive narrowing of search domain ensuring its computational effectiveness. We discussed complexity of the exact schedules synthesis and compared it with approximate, close to optimal, solutions. Also we explain how the algorithm works for the example of two unrelated parallel machines and five jobs with release dates. Performance results that show the efficiency of the proposed approach have been given.

An analysis of beamed wireless power transfer in the Fresnel zone using a dynamic, metasurface aperture

NASA Astrophysics Data System (ADS)

Smith, David R.; Gowda, Vinay R.; Yurduseven, Okan; Larouche, Stéphane; Lipworth, Guy; Urzhumov, Yaroslav; Reynolds, Matthew S.

2017-01-01

Wireless power transfer (WPT) has been an active topic of research, with a number of WPT schemes implemented in the near-field (coupling) and far-field (radiation) regimes. Here, we consider a beamed WPT scheme based on a dynamically reconfigurable source aperture transferring power to receiving devices within the Fresnel region. In this context, the dynamic aperture resembles a reconfigurable lens capable of focusing power to a well-defined spot, whose dimension can be related to a point spread function. The necessary amplitude and phase distribution of the field imposed over the aperture can be determined in a holographic sense, by interfering a hypothetical point source located at the receiver location with a plane wave at the aperture location. While conventional technologies, such as phased arrays, can achieve the required control over phase and amplitude, they typically do so at a high cost; alternatively, metasurface apertures can achieve dynamic focusing with potentially lower cost. We present an initial tradeoff analysis of the Fresnel region WPT concept assuming a metasurface aperture, relating the key parameters such as spot size, aperture size, wavelength, and focal distance, as well as reviewing system considerations such as the availability of sources and power transfer efficiency. We find that approximate design formulas derived from the Gaussian optics approximation provide useful estimates of system performance, including transfer efficiency and coverage volume. The accuracy of these formulas is confirmed through numerical studies.

High-Order Implicit-Explicit Multi-Block Time-stepping Method for Hyperbolic PDEs

NASA Technical Reports Server (NTRS)

Nielsen, Tanner B.; Carpenter, Mark H.; Fisher, Travis C.; Frankel, Steven H.

2014-01-01

This work seeks to explore and improve the current time-stepping schemes used in computational fluid dynamics (CFD) in order to reduce overall computational time. A high-order scheme has been developed using a combination of implicit and explicit (IMEX) time-stepping Runge-Kutta (RK) schemes which increases numerical stability with respect to the time step size, resulting in decreased computational time. The IMEX scheme alone does not yield the desired increase in numerical stability, but when used in conjunction with an overlapping partitioned (multi-block) domain significant increase in stability is observed. To show this, the Overlapping-Partition IMEX (OP IMEX) scheme is applied to both one-dimensional (1D) and two-dimensional (2D) problems, the nonlinear viscous Burger's equation and 2D advection equation, respectively. The method uses two different summation by parts (SBP) derivative approximations, second-order and fourth-order accurate. The Dirichlet boundary conditions are imposed using the Simultaneous Approximation Term (SAT) penalty method. The 6-stage additive Runge-Kutta IMEX time integration schemes are fourth-order accurate in time. An increase in numerical stability 65 times greater than the fully explicit scheme is demonstrated to be achievable with the OP IMEX method applied to 1D Burger's equation. Results from the 2D, purely convective, advection equation show stability increases on the order of 10 times the explicit scheme using the OP IMEX method. Also, the domain partitioning method in this work shows potential for breaking the computational domain into manageable sizes such that implicit solutions for full three-dimensional CFD simulations can be computed using direct solving methods rather than the standard iterative methods currently used.

An Inverse Problem for a Class of Conditional Probability Measure-Dependent Evolution Equations

PubMed Central

Mirzaev, Inom; Byrne, Erin C.; Bortz, David M.

2016-01-01

We investigate the inverse problem of identifying a conditional probability measure in measure-dependent evolution equations arising in size-structured population modeling. We formulate the inverse problem as a least squares problem for the probability measure estimation. Using the Prohorov metric framework, we prove existence and consistency of the least squares estimates and outline a discretization scheme for approximating a conditional probability measure. For this scheme, we prove general method stability. The work is motivated by Partial Differential Equation (PDE) models of flocculation for which the shape of the post-fragmentation conditional probability measure greatly impacts the solution dynamics. To illustrate our methodology, we apply the theory to a particular PDE model that arises in the study of population dynamics for flocculating bacterial aggregates in suspension, and provide numerical evidence for the utility of the approach. PMID:28316360

Finite-Time Attitude Tracking Control for Spacecraft Using Terminal Sliding Mode and Chebyshev Neural Network.

PubMed

An-Min Zou; Kumar, K D; Zeng-Guang Hou; Xi Liu

2011-08-01

A finite-time attitude tracking control scheme is proposed for spacecraft using terminal sliding mode and Chebyshev neural network (NN) (CNN). The four-parameter representations (quaternion) are used to describe the spacecraft attitude for global representation without singularities. The attitude state (i.e., attitude and velocity) error dynamics is transformed to a double integrator dynamics with a constraint on the spacecraft attitude. With consideration of this constraint, a novel terminal sliding manifold is proposed for the spacecraft. In order to guarantee that the output of the NN used in the controller is bounded by the corresponding bound of the approximated unknown function, a switch function is applied to generate a switching between the adaptive NN control and the robust controller. Meanwhile, a CNN, whose basis functions are implemented using only desired signals, is introduced to approximate the desired nonlinear function and bounded external disturbances online, and the robust term based on the hyperbolic tangent function is applied to counteract NN approximation errors in the adaptive neural control scheme. Most importantly, the finite-time stability in both the reaching phase and the sliding phase can be guaranteed by a Lyapunov-based approach. Finally, numerical simulations on the attitude tracking control of spacecraft in the presence of an unknown mass moment of inertia matrix, bounded external disturbances, and control input constraints are presented to demonstrate the performance of the proposed controller.

Global neural dynamic surface tracking control of strict-feedback systems with application to hypersonic flight vehicle.

PubMed

Xu, Bin; Yang, Chenguang; Pan, Yongping

2015-10-01

This paper studies both indirect and direct global neural control of strict-feedback systems in the presence of unknown dynamics, using the dynamic surface control (DSC) technique in a novel manner. A new switching mechanism is designed to combine an adaptive neural controller in the neural approximation domain, together with the robust controller that pulls the transient states back into the neural approximation domain from the outside. In comparison with the conventional control techniques, which could only achieve semiglobally uniformly ultimately bounded stability, the proposed control scheme guarantees all the signals in the closed-loop system are globally uniformly ultimately bounded, such that the conventional constraints on initial conditions of the neural control system can be relaxed. The simulation studies of hypersonic flight vehicle (HFV) are performed to demonstrate the effectiveness of the proposed global neural DSC design.

Flatness-based embedded adaptive fuzzy control of turbocharged diesel engines

NASA Astrophysics Data System (ADS)

Rigatos, Gerasimos; Siano, Pierluigi; Arsie, Ivan

2014-10-01

In this paper nonlinear embedded control for turbocharged Diesel engines is developed with the use of Differential flatness theory and adaptive fuzzy control. It is shown that the dynamic model of the turbocharged Diesel engine is differentially flat and admits dynamic feedback linearization. It is also shown that the dynamic model can be written in the linear Brunovsky canonical form for which a state feedback controller can be easily designed. To compensate for modeling errors and external disturbances an adaptive fuzzy control scheme is implemanted making use of the transformed dynamical system of the diesel engine that is obtained through the application of differential flatness theory. Since only the system's output is measurable the complete state vector has to be reconstructed with the use of a state observer. It is shown that a suitable learning law can be defined for neuro-fuzzy approximators, which are part of the controller, so as to preserve the closed-loop system stability. With the use of Lyapunov stability analysis it is proven that the proposed observer-based adaptive fuzzy control scheme results in H∞ tracking performance.

Study of X(5568) in a unitary coupled-channel approximation of BK¯ and Bs π

NASA Astrophysics Data System (ADS)

Sun, Bao-Xi; Dong, Fang-Yong; Pang, Jing-Long

2017-07-01

The potential of the B meson and the pseudoscalar meson is constructed up to the next-to-leading order Lagrangian, and then the BK¯ and Bs π interaction is studied in the unitary coupled-channel approximation. A resonant state with a mass about 5568 MeV and JP =0+ is generated dynamically, which can be associated with the X(5568) state announced by the D0 Collaboration recently. The mass and the decay width of this resonant state depend on the regularization scale in the dimensional regularization scheme, or the maximum momentum in the momentum cutoff regularization scheme. The scattering amplitude of the vector B meson and the pseudoscalar meson is calculated, and an axial-vector state with a mass near 5620 MeV and JP =1+ is produced. Their partners in the charm sector are also discussed.

Exact and approximate many-body dynamics with stochastic one-body density matrix evolution

NASA Astrophysics Data System (ADS)

Lacroix, Denis

2005-06-01

We show that the dynamics of interacting fermions can be exactly replaced by a quantum jump theory in the many-body density matrix space. In this theory, jumps occur between densities formed of pairs of Slater determinants, Dab=|Φa><Φb|, where each state evolves according to the stochastic Schrödinger equation given by O. Juillet and Ph. Chomaz [Phys. Rev. Lett. 88, 142503 (2002)]. A stochastic Liouville-von Neumann equation is derived as well as the associated. Bogolyubov-Born-Green-Kirwood-Yvon hierarchy. Due to the specific form of the many-body density along the path, the presented theory is equivalent to a stochastic theory in one-body density matrix space, in which each density matrix evolves according to its own mean-field augmented by a one-body noise. Guided by the exact reformulation, a stochastic mean-field dynamics valid in the weak coupling approximation is proposed. This theory leads to an approximate treatment of two-body effects similar to the extended time-dependent Hartree-Fock scheme. In this stochastic mean-field dynamics, statistical mixing can be directly considered and jumps occur on a coarse-grained time scale. Accordingly, numerical effort is expected to be significantly reduced for applications.

Development of an establishment scheme for a DGVM

NASA Astrophysics Data System (ADS)

Song, Xiang; Zeng, Xiaodong; Zhu, Jiawen; Shao, Pu

2016-07-01

Environmental changes are expected to shift the distribution and abundance of vegetation by determining seedling establishment and success. However, most current ecosystem models only focus on the impacts of abiotic factors on biogeophysics (e.g., global distribution, etc.), ignoring their roles in the population dynamics (e.g., seedling establishment rate, mortality rate, etc.) of ecological communities. Such neglect may lead to biases in ecosystem population dynamics (such as changes in population density for woody species in forest ecosystems) and characteristics. In the present study, a new establishment scheme for introducing soil water as a function rather than a threshold was developed and validated, using version 1.0 of the IAP-DGVM as a test bed. The results showed that soil water in the establishment scheme had a remarkable influence on forest transition zones. Compared with the original scheme, the new scheme significantly improved simulations of tree population density, especially in the peripheral areas of forests and transition zones. Consequently, biases in forest fractional coverage were reduced in approximately 78.8% of the global grid cells. The global simulated areas of tree, shrub, grass and bare soil performed better, where the relative biases were reduced from 34.3% to 4.8%, from 27.6% to 13.1%, from 55.2% to 9.2%, and from 37.6% to 3.6%, respectively. Furthermore, the new scheme had more reasonable dependencies of plant functional types (PFTs) on mean annual precipitation, and described the correct dominant PFTs in the tropical rainforest peripheral areas of the Amazon and central Africa.

Hybrid stochastic simulation of reaction-diffusion systems with slow and fast dynamics.

PubMed

Strehl, Robert; Ilie, Silvana

2015-12-21

In this paper, we present a novel hybrid method to simulate discrete stochastic reaction-diffusion models arising in biochemical signaling pathways. We study moderately stiff systems, for which we can partition each reaction or diffusion channel into either a slow or fast subset, based on its propensity. Numerical approaches missing this distinction are often limited with respect to computational run time or approximation quality. We design an approximate scheme that remedies these pitfalls by using a new blending strategy of the well-established inhomogeneous stochastic simulation algorithm and the tau-leaping simulation method. The advantages of our hybrid simulation algorithm are demonstrated on three benchmarking systems, with special focus on approximation accuracy and efficiency.

A Discrete Approximation Framework for Hereditary Systems.

DTIC Science & Technology

1980-05-01

schemes which are included in the general framework and which may be implemented directly on high-speed computing machines are developed. A numerical...an appropriately chosen Hilbert space. We then proceed to develop general approximation schemes for the solutions to the homogeneous AEE which in turn...rich classes of these schemes . In addition, two particular families of approximation schemes included in the general framework are developed and

A positive and entropy-satisfying finite volume scheme for the Baer-Nunziato model

NASA Astrophysics Data System (ADS)

Coquel, Frédéric; Hérard, Jean-Marc; Saleh, Khaled

2017-02-01

We present a relaxation scheme for approximating the entropy dissipating weak solutions of the Baer-Nunziato two-phase flow model. This relaxation scheme is straightforwardly obtained as an extension of the relaxation scheme designed in [16] for the isentropic Baer-Nunziato model and consequently inherits its main properties. To our knowledge, this is the only existing scheme for which the approximated phase fractions, phase densities and phase internal energies are proven to remain positive without any restrictive condition other than a classical fully computable CFL condition. For ideal gas and stiffened gas equations of state, real values of the phasic speeds of sound are also proven to be maintained by the numerical scheme. It is also the only scheme for which a discrete entropy inequality is proven, under a CFL condition derived from the natural sub-characteristic condition associated with the relaxation approximation. This last property, which ensures the non-linear stability of the numerical method, is satisfied for any admissible equation of state. We provide a numerical study for the convergence of the approximate solutions towards some exact Riemann solutions. The numerical simulations show that the relaxation scheme compares well with two of the most popular existing schemes available for the Baer-Nunziato model, namely Schwendeman-Wahle-Kapila's Godunov-type scheme [39] and Tokareva-Toro's HLLC scheme [44]. The relaxation scheme also shows a higher precision and a lower computational cost (for comparable accuracy) than a standard numerical scheme used in the nuclear industry, namely Rusanov's scheme. Finally, we assess the good behavior of the scheme when approximating vanishing phase solutions.

A positive and entropy-satisfying finite volume scheme for the Baer–Nunziato model

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

Coquel, Frédéric, E-mail: frederic.coquel@cmap.polytechnique.fr; Hérard, Jean-Marc, E-mail: jean-marc.herard@edf.fr; Saleh, Khaled, E-mail: saleh@math.univ-lyon1.fr

We present a relaxation scheme for approximating the entropy dissipating weak solutions of the Baer–Nunziato two-phase flow model. This relaxation scheme is straightforwardly obtained as an extension of the relaxation scheme designed in for the isentropic Baer–Nunziato model and consequently inherits its main properties. To our knowledge, this is the only existing scheme for which the approximated phase fractions, phase densities and phase internal energies are proven to remain positive without any restrictive condition other than a classical fully computable CFL condition. For ideal gas and stiffened gas equations of state, real values of the phasic speeds of sound aremore » also proven to be maintained by the numerical scheme. It is also the only scheme for which a discrete entropy inequality is proven, under a CFL condition derived from the natural sub-characteristic condition associated with the relaxation approximation. This last property, which ensures the non-linear stability of the numerical method, is satisfied for any admissible equation of state. We provide a numerical study for the convergence of the approximate solutions towards some exact Riemann solutions. The numerical simulations show that the relaxation scheme compares well with two of the most popular existing schemes available for the Baer–Nunziato model, namely Schwendeman–Wahle–Kapila's Godunov-type scheme and Tokareva–Toro's HLLC scheme . The relaxation scheme also shows a higher precision and a lower computational cost (for comparable accuracy) than a standard numerical scheme used in the nuclear industry, namely Rusanov's scheme. Finally, we assess the good behavior of the scheme when approximating vanishing phase solutions.« less

Application of an improved Nelson-Nguyen analysis to eccentric, arbitrary profile liquid annular seals

NASA Technical Reports Server (NTRS)

Padavala, Satyasrinivas; Palazzolo, Alan B.; Vallely, Pat; Ryan, Steve

1994-01-01

An improved dynamic analysis for liquid annular seals with arbitrary profile based on a method, first proposed by Nelson and Nguyen, is presented. An improved first order solution that incorporates a continuous interpolation of perturbed quantities in the circumferential direction, is presented. The original method uses an approximation scheme for circumferential gradients, based on Fast Fourier Transforms (FFT). A simpler scheme based on cubic splines is found to be computationally more efficient with better convergence at higher eccentricities. A new approach of computing dynamic coefficients based on external specified load is introduced. This improved analysis is extended to account for arbitrarily varying seal profile in both axial and circumferential directions. An example case of an elliptical seal with varying degrees of axial curvature is analyzed. A case study based on actual operating clearances of an interstage seal of the Space Shuttle Main Engine High Pressure Oxygen Turbopump is presented.

Adaptive finite-volume WENO schemes on dynamically redistributed grids for compressible Euler equations

NASA Astrophysics Data System (ADS)

Pathak, Harshavardhana S.; Shukla, Ratnesh K.

2016-08-01

A high-order adaptive finite-volume method is presented for simulating inviscid compressible flows on time-dependent redistributed grids. The method achieves dynamic adaptation through a combination of time-dependent mesh node clustering in regions characterized by strong solution gradients and an optimal selection of the order of accuracy and the associated reconstruction stencil in a conservative finite-volume framework. This combined approach maximizes spatial resolution in discontinuous regions that require low-order approximations for oscillation-free shock capturing. Over smooth regions, high-order discretization through finite-volume WENO schemes minimizes numerical dissipation and provides excellent resolution of intricate flow features. The method including the moving mesh equations and the compressible flow solver is formulated entirely on a transformed time-independent computational domain discretized using a simple uniform Cartesian mesh. Approximations for the metric terms that enforce discrete geometric conservation law while preserving the fourth-order accuracy of the two-point Gaussian quadrature rule are developed. Spurious Cartesian grid induced shock instabilities such as carbuncles that feature in a local one-dimensional contact capturing treatment along the cell face normals are effectively eliminated through upwind flux calculation using a rotated Hartex-Lax-van Leer contact resolving (HLLC) approximate Riemann solver for the Euler equations in generalized coordinates. Numerical experiments with the fifth and ninth-order WENO reconstructions at the two-point Gaussian quadrature nodes, over a range of challenging test cases, indicate that the redistributed mesh effectively adapts to the dynamic flow gradients thereby improving the solution accuracy substantially even when the initial starting mesh is non-adaptive. The high adaptivity combined with the fifth and especially the ninth-order WENO reconstruction allows remarkably sharp capture of discontinuous propagating shocks with simultaneous resolution of smooth yet complex small scale unsteady flow features to an exceptional detail.

Methods for High-Order Multi-Scale and Stochastic Problems Analysis, Algorithms, and Applications

DTIC Science & Technology

2016-10-17

finite volume schemes, discontinuous Galerkin finite element method, and related methods, for solving computational fluid dynamics (CFD) problems and...approximation for finite element methods. (3) The development of methods of simulation and analysis for the study of large scale stochastic systems of...laws, finite element method, Bernstein-Bezier finite elements , weakly interacting particle systems, accelerated Monte Carlo, stochastic networks 16

Guidance and Control strategies for aerospace vehicles

NASA Technical Reports Server (NTRS)

Hibey, J. L.; Naidu, D. S.; Charalambous, C. D.

1989-01-01

A neighboring optimal guidance scheme was devised for a nonlinear dynamic system with stochastic inputs and perfect measurements as applicable to fuel optimal control of an aeroassisted orbital transfer vehicle. For the deterministic nonlinear dynamic system describing the atmospheric maneuver, a nominal trajectory was determined. Then, a neighboring, optimal guidance scheme was obtained for open loop and closed loop control configurations. Taking modelling uncertainties into account, a linear, stochastic, neighboring optimal guidance scheme was devised. Finally, the optimal trajectory was approximated as the sum of the deterministic nominal trajectory and the stochastic neighboring optimal solution. Numerical results are presented for a typical vehicle. A fuel-optimal control problem in aeroassisted noncoplanar orbital transfer is also addressed. The equations of motion for the atmospheric maneuver are nonlinear and the optimal (nominal) trajectory and control are obtained. In order to follow the nominal trajectory under actual conditions, a neighboring optimum guidance scheme is designed using linear quadratic regulator theory for onboard real-time implementation. One of the state variables is used as the independent variable in reference to the time. The weighting matrices in the performance index are chosen by a combination of a heuristic method and an optimal modal approach. The necessary feedback control law is obtained in order to minimize the deviations from the nominal conditions.

An experiment-based comparative study of fuzzy logic control

NASA Technical Reports Server (NTRS)

Berenji, Hamid R.; Chen, Yung-Yaw; Lee, Chuen-Chein; Murugesan, S.; Jang, Jyh-Shing

1989-01-01

An approach is presented to the control of a dynamic physical system through the use of approximate reasoning. The approach has been implemented in a program named POLE, and the authors have successfully built a prototype hardware system to solve the cartpole balancing problem in real-time. The approach provides a complementary alternative to the conventional analytical control methodology and is of substantial use when a precise mathematical model of the process being controlled is not available. A set of criteria for comparing controllers based on approximate reasoning and those based on conventional control schemes is furnished.

Conjunctively optimizing flash flood control and water quality in urban water reservoirs by model predictive control and dynamic emulation

NASA Astrophysics Data System (ADS)

Galelli, Stefano; Goedbloed, Albert; Schmitter, Petra; Castelletti, Andrea

2014-05-01

Urban water reservoirs are a viable adaptation option to account for increasing drinking water demand of urbanized areas as they allow storage and re-use of water that is normally lost. In addition, the direct availability of freshwater reduces pumping costs and diversifies the portfolios of drinking water supply. Yet, these benefits have an associated twofold cost. Firstly, the presence of large, impervious areas increases the hydraulic efficiency of urban catchments, with short time of concentration, increased runoff rates, losses of infiltration and baseflow, and higher risk of flash floods. Secondly, the high concentration of nutrients and sediments characterizing urban discharges is likely to cause water quality problems. In this study we propose a new control scheme combining Model Predictive Control (MPC), hydro-meteorological forecasts and dynamic model emulation to design real-time operating policies that conjunctively optimize water quantity and quality targets. The main advantage of this scheme stands in its capability of exploiting real-time hydro-meteorological forecasts, which are crucial in such fast-varying systems. In addition, the reduced computational requests of the MPC scheme allows coupling it with dynamic emulators of water quality processes. The approach is demonstrated on Marina Reservoir, a multi-purpose reservoir located in the heart of Singapore and characterized by a large, highly urbanized catchment with a short (i.e. approximately one hour) time of concentration. Results show that the MPC scheme, coupled with a water quality emulator, provides a good compromise between different operating objectives, namely flood risk reduction, drinking water supply and salinity control. Finally, the scheme is used to assess the effect of source control measures (e.g. green roofs) aimed at restoring the natural hydrological regime of Marina Reservoir catchment.

Explicit and implicit compact high-resolution shock-capturing methods for multidimensional Euler equations 1: Formulation

NASA Technical Reports Server (NTRS)

Yee, H. C.

1995-01-01

Two classes of explicit compact high-resolution shock-capturing methods for the multidimensional compressible Euler equations for fluid dynamics are constructed. Some of these schemes can be fourth-order accurate away from discontinuities. For the semi-discrete case their shock-capturing properties are of the total variation diminishing (TVD), total variation bounded (TVB), total variation diminishing in the mean (TVDM), essentially nonoscillatory (ENO), or positive type of scheme for 1-D scalar hyperbolic conservation laws and are positive schemes in more than one dimension. These fourth-order schemes require the same grid stencil as their second-order non-compact cousins. One class does not require the standard matrix inversion or a special numerical boundary condition treatment associated with typical compact schemes. Due to the construction, these schemes can be viewed as approximations to genuinely multidimensional schemes in the sense that they might produce less distortion in spherical type shocks and are more accurate in vortex type flows than schemes based purely on one-dimensional extensions. However, one class has a more desirable high-resolution shock-capturing property and a smaller operation count in 3-D than the other class. The extension of these schemes to coupled nonlinear systems can be accomplished using the Roe approximate Riemann solver, the generalized Steger and Warming flux-vector splitting or the van Leer type flux-vector splitting. Modification to existing high-resolution second- or third-order non-compact shock-capturing computer codes is minimal. High-resolution shock-capturing properties can also be achieved via a variant of the second-order Lax-Friedrichs numerical flux without the use of Riemann solvers for coupled nonlinear systems with comparable operations count to their classical shock-capturing counterparts. The simplest extension to viscous flows can be achieved by using the standard fourth-order compact or non-compact formula for the viscous terms.

Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-11-15

A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Development of Implicit Methods in CFD NASA Ames Research Center 1970's - 1980's

NASA Technical Reports Server (NTRS)

Pulliam, Thomas H.

2010-01-01

The focus here is on the early development (mid 1970's-1980's) at NASA Ames Research Center of implicit methods in Computational Fluid Dynamics (CFD). A class of implicit finite difference schemes of the Beam and Warming approximate factorization type will be addressed. The emphasis will be on the Euler equations. A review of material pertinent to the solution of the Euler equations within the framework of implicit methods will be presented. The eigensystem of the equations will be used extensively in developing a framework for various methods applied to the Euler equations. The development and analysis of various aspects of this class of schemes will be given along with the motivations behind many of the choices. Various acceleration and efficiency modifications such as matrix reduction, diagonalization and flux split schemes will be presented.

Natural inflation from polymer quantization

NASA Astrophysics Data System (ADS)

Ali, Masooma; Seahra, Sanjeev S.

2017-11-01

We study the polymer quantization of a homogeneous massive scalar field in the early Universe using a prescription inequivalent to those previously appearing in the literature. Specifically, we assume a Hilbert space for which the scalar field momentum is well defined but its amplitude is not. This is closer in spirit to the quantization scheme of loop quantum gravity, in which no unique configuration operator exists. We show that in the semiclassical approximation, the main effect of this polymer quantization scheme is to compactify the phase space of chaotic inflation in the field amplitude direction. This gives rise to an effective scalar potential closely resembling that of hybrid natural inflation. Unlike polymer schemes in which the scalar field amplitude is well defined, the semiclassical dynamics involves a past cosmological singularity; i.e., this approach does not mitigate the big bang.

Improving the accuracy of central difference schemes

NASA Technical Reports Server (NTRS)

Turkel, Eli

1988-01-01

General difference approximations to the fluid dynamic equations require an artificial viscosity in order to converge to a steady state. This artificial viscosity serves two purposes. One is to suppress high frequency noise which is not damped by the central differences. The second purpose is to introduce an entropy-like condition so that shocks can be captured. These viscosities need a coefficient to measure the amount of viscosity to be added. In the standard scheme, a scalar coefficient is used based on the spectral radius of the Jacobian of the convective flux. However, this can add too much viscosity to the slower waves. Hence, it is suggested that a matrix viscosity be used. This gives an appropriate viscosity for each wave component. With this matrix valued coefficient, the central difference scheme becomes closer to upwind biased methods.

A structure-preserving split finite element discretization of the split 1D linear shallow-water equations

NASA Astrophysics Data System (ADS)

Bauer, Werner; Behrens, Jörn

2017-04-01

We present a locally conservative, low-order finite element (FE) discretization of the covariant 1D linear shallow-water equations written in split form (cf. tet{[1]}). The introduction of additional differential forms (DF) that build pairs with the original ones permits a splitting of these equations into topological momentum and continuity equations and metric-dependent closure equations that apply the Hodge-star. Our novel discretization framework conserves this geometrical structure, in particular it provides for all DFs proper FE spaces such that the differential operators (here gradient and divergence) hold in strong form. The discrete topological equations simply follow by trivial projections onto piecewise constant FE spaces without need to partially integrate. The discrete Hodge-stars operators, representing the discretized metric equations, are realized by nontrivial Galerkin projections (GP). Here they follow by projections onto either a piecewise constant (GP0) or a piecewise linear (GP1) space. Our framework thus provides essentially three different schemes with significantly different behavior. The split scheme using twice GP1 is unstable and shares the same discrete dispersion relation and similar second-order convergence rates as the conventional P1-P1 FE scheme that approximates both velocity and height variables by piecewise linear spaces. The split scheme that applies both GP1 and GP0 is stable and shares the dispersion relation of the conventional P1-P0 FE scheme that approximates the velocity by a piecewise linear and the height by a piecewise constant space with corresponding second- and first-order convergence rates. Exhibiting for both velocity and height fields second-order convergence rates, we might consider the split GP1-GP0 scheme though as stable versions of the conventional P1-P1 FE scheme. For the split scheme applying twice GP0, we are not aware of a corresponding conventional formulation to compare with. Though exhibiting larger absolute error values, it shows similar convergence rates as the other split schemes, but does not provide a satisfactory approximation of the dispersion relation as short waves are propagated much to fast. Despite this, the finding of this new scheme illustrates the potential of our discretization framework as a toolbox to find and to study new FE schemes based on new combinations of FE spaces. [1] Bauer, W. [2016], A new hierarchically-structured n-dimensional covariant form of rotating equations of geophysical fluid dynamics, GEM - International Journal on Geomathematics, 7(1), 31-101.

Difference equation state approximations for nonlinear hereditary control problems

NASA Technical Reports Server (NTRS)

Rosen, I. G.

1982-01-01

Discrete approximation schemes for the solution of nonlinear hereditary control problems are constructed. The methods involve approximation by a sequence of optimal control problems in which the original infinite dimensional state equation has been approximated by a finite dimensional discrete difference equation. Convergence of the state approximations is argued using linear semigroup theory and is then used to demonstrate that solutions to the approximating optimal control problems in some sense approximate solutions to the original control problem. Two schemes, one based upon piecewise constant approximation, and the other involving spline functions are discussed. Numerical results are presented, analyzed and used to compare the schemes to other available approximation methods for the solution of hereditary control problems.

An Implicit LU/AF FDTD Method

NASA Technical Reports Server (NTRS)

Beggs, John H.; Briley, W. Roger

2001-01-01

There has been some recent work to develop two and three-dimensional alternating direction implicit (ADI) FDTD schemes. These ADI schemes are based upon the original ADI concept developed by Peaceman and Rachford and Douglas and Gunn, which is a popular solution method in Computational Fluid Dynamics (CFD). These ADI schemes work well and they require solution of a tridiagonal system of equations. A new approach proposed in this paper applies a LU/AF approximate factorization technique from CFD to Maxwell s equations in flux conservative form for one space dimension. The result is a scheme that will retain its unconditional stability in three space dimensions, but does not require the solution of tridiagonal systems. The theory for this new algorithm is outlined in a one-dimensional context for clarity. An extension to two and threedimensional cases is discussed. Results of Fourier analysis are discussed for both stability and dispersion/damping properties of the algorithm. Results are presented for a one-dimensional model problem, and the explicit FDTD algorithm is chosen as a convenient reference for comparison.

Research on Nonlinear Dynamical Systems.

DTIC Science & Technology

1983-01-10

Applied Math., to appear. [26] Variational inequalities and flow in porous media, LCDS’Lecture Notes, Brown University #LN 82-1, July 1982. [27] On...approximation schemes for parabolic and hyperbolic systems of partial differential equations, including higher order equations of elasticity based on the...51,58,59,63,64,69]. Finally, stability and bifurcation in parabolic partial differential equations is the focus of [64,65,67,72,73]. In addition to these broad

Visualization Techniques Applied to 155-mm Projectile Analysis

DTIC Science & Technology

2014-11-01

semi-infinite Riemann problems are used in CFD++ to provide upwind flux information to the underlying transport scheme. Approximate Riemann solvers ...characteristics-based inflow/outflow boundary condition, which is based on solving a Riemann problem at the boundary. 2.3 Numerics Rolling/spinning is the...the solution files generated by the computational fluid dynamics (CFD) solver for the time-accurate rolling simulations at each timestep for the Mach

A numerical method for simulating the dynamics of 3D axisymmetric vesicles suspended in viscous flows

NASA Astrophysics Data System (ADS)

Veerapaneni, Shravan K.; Gueyffier, Denis; Biros, George; Zorin, Denis

2009-10-01

We extend [Shravan K. Veerapaneni, Denis Gueyffier, Denis Zorin, George Biros, A boundary integral method for simulating the dynamics of inextensible vesicles suspended in a viscous fluid in 2D, Journal of Computational Physics 228(7) (2009) 2334-2353] to the case of three-dimensional axisymmetric vesicles of spherical or toroidal topology immersed in viscous flows. Although the main components of the algorithm are similar in spirit to the 2D case—spectral approximation in space, semi-implicit time-stepping scheme—the main differences are that the bending and viscous force require new analysis, the linearization for the semi-implicit schemes must be rederived, a fully implicit scheme must be used for the toroidal topology to eliminate a CFL-type restriction and a novel numerical scheme for the evaluation of the 3D Stokes single layer potential on an axisymmetric surface is necessary to speed up the calculations. By introducing these novel components, we obtain a time-scheme that experimentally is unconditionally stable, has low cost per time step, and is third-order accurate in time. We present numerical results to analyze the cost and convergence rates of the scheme. To verify the solver, we compare it to a constrained variational approach to compute equilibrium shapes that does not involve interactions with a viscous fluid. To illustrate the applicability of method, we consider a few vesicle-flow interaction problems: the sedimentation of a vesicle, interactions of one and three vesicles with a background Poiseuille flow.

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

Luo, Shaohua; School of Automation, Chongqing University, Chongqing 400044; Sun, Quanping

This paper addresses chaos control of the micro-electro- mechanical resonator by using adaptive dynamic surface technology with extended state observer. To reveal the mechanism of the micro- electro-mechanical resonator, the phase diagrams and corresponding time histories are given to research the nonlinear dynamics and chaotic behavior, and Homoclinic and heteroclinic chaos which relate closely with the appearance of chaos are presented based on the potential function. To eliminate the effect of chaos, an adaptive dynamic surface control scheme with extended state observer is designed to convert random motion into regular motion without precise system model parameters and measured variables. Puttingmore » tracking differentiator into chaos controller solves the ‘explosion of complexity’ of backstepping and poor precision of the first-order filters. Meanwhile, to obtain high performance, a neural network with adaptive law is employed to approximate unknown nonlinear function in the process of controller design. The boundedness of all the signals of the closed-loop system is proved in theoretical analysis. Finally, numerical simulations are executed and extensive results illustrate effectiveness and robustness of the proposed scheme.« less

Fractal model of polarization switching kinetics in ferroelectrics under nonequilibrium conditions of electron irradiation

NASA Astrophysics Data System (ADS)

Maslovskaya, A. G.; Barabash, T. K.

2018-03-01

The paper presents the results of the fractal and multifractal analysis of polarization switching current in ferroelectrics under electron irradiation, which allows statistical memory effects to be estimated at dynamics of domain structure. The mathematical model of formation of electron beam-induced polarization current in ferroelectrics was suggested taking into account the fractal nature of domain structure dynamics. In order to realize the model the computational scheme was constructed using the numerical solution approximation of fractional differential equation. Evidences of electron beam-induced polarization switching process in ferroelectrics were specified at a variation of control model parameters.

Hybrid stochastic simulation of reaction-diffusion systems with slow and fast dynamics

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

Strehl, Robert; Ilie, Silvana, E-mail: silvana@ryerson.ca

2015-12-21

In this paper, we present a novel hybrid method to simulate discrete stochastic reaction-diffusion models arising in biochemical signaling pathways. We study moderately stiff systems, for which we can partition each reaction or diffusion channel into either a slow or fast subset, based on its propensity. Numerical approaches missing this distinction are often limited with respect to computational run time or approximation quality. We design an approximate scheme that remedies these pitfalls by using a new blending strategy of the well-established inhomogeneous stochastic simulation algorithm and the tau-leaping simulation method. The advantages of our hybrid simulation algorithm are demonstrated onmore » three benchmarking systems, with special focus on approximation accuracy and efficiency.« less

Navier-Stokes Dynamics by a Discrete Boltzmann Model

NASA Technical Reports Server (NTRS)

Rubinstein, Robet

2010-01-01

This work investigates the possibility of particle-based algorithms for the Navier-Stokes equations and higher order continuum approximations of the Boltzmann equation; such algorithms would generalize the well-known Pullin scheme for the Euler equations. One such method is proposed in the context of a discrete velocity model of the Boltzmann equation. Preliminary results on shock structure are consistent with the expectation that the shock should be much broader than the near discontinuity predicted by the Pullin scheme, yet narrower than the prediction of the Boltzmann equation. We discuss the extension of this essentially deterministic method to a stochastic particle method that, like DSMC, samples the distribution function rather than resolving it completely.

Adaptive Jacobian Fuzzy Attitude Control for Flexible Spacecraft Combined Attitude and Sun Tracking System

NASA Astrophysics Data System (ADS)

Chak, Yew-Chung; Varatharajoo, Renuganth

2016-07-01

Many spacecraft attitude control systems today use reaction wheels to deliver precise torques to achieve three-axis attitude stabilization. However, irrecoverable mechanical failure of reaction wheels could potentially lead to mission interruption or total loss. The electrically-powered Solar Array Drive Assemblies (SADA) are usually installed in the pitch axis which rotate the solar arrays to track the Sun, can produce torques to compensate for the pitch-axis wheel failure. In addition, the attitude control of a flexible spacecraft poses a difficult problem. These difficulties include the strong nonlinear coupled dynamics between the rigid hub and flexible solar arrays, and the imprecisely known system parameters, such as inertia matrix, damping ratios, and flexible mode frequencies. In order to overcome these drawbacks, the adaptive Jacobian tracking fuzzy control is proposed for the combined attitude and sun-tracking control problem of a flexible spacecraft during attitude maneuvers in this work. For the adaptation of kinematic and dynamic uncertainties, the proposed scheme uses an adaptive sliding vector based on estimated attitude velocity via approximate Jacobian matrix. The unknown nonlinearities are approximated by deriving the fuzzy models with a set of linguistic If-Then rules using the idea of sector nonlinearity and local approximation in fuzzy partition spaces. The uncertain parameters of the estimated nonlinearities and the Jacobian matrix are being adjusted online by an adaptive law to realize feedback control. The attitude of the spacecraft can be directly controlled with the Jacobian feedback control when the attitude pointing trajectory is designed with respect to the spacecraft coordinate frame itself. A significant feature of this work is that the proposed adaptive Jacobian tracking scheme will result in not only the convergence of angular position and angular velocity tracking errors, but also the convergence of estimated angular velocity to the actual angular velocity. Numerical results are presented to demonstrate the effectiveness of the proposed scheme in tracking the desired attitude, as well as suppressing the elastic deflection effects of solar arrays during maneuver.

Flexible scheme to truncate the hierarchy of pure states.

PubMed

Zhang, P-P; Bentley, C D B; Eisfeld, A

2018-04-07

The hierarchy of pure states (HOPS) is a wavefunction-based method that can be used for numerically modeling open quantum systems. Formally, HOPS recovers the exact system dynamics for an infinite depth of the hierarchy. However, truncation of the hierarchy is required to numerically implement HOPS. We want to choose a "good" truncation method, where by "good" we mean that it is numerically feasible to check convergence of the results. For the truncation approximation used in previous applications of HOPS, convergence checks are numerically challenging. In this work, we demonstrate the application of the "n-particle approximation" to HOPS. We also introduce a new approximation, which we call the "n-mode approximation." We then explore the convergence of these truncation approximations with respect to the number of equations required in the hierarchy in two exemplary problems: absorption and energy transfer of molecular aggregates.

Flexible scheme to truncate the hierarchy of pure states

NASA Astrophysics Data System (ADS)

Zhang, P.-P.; Bentley, C. D. B.; Eisfeld, A.

2018-04-01

The hierarchy of pure states (HOPS) is a wavefunction-based method that can be used for numerically modeling open quantum systems. Formally, HOPS recovers the exact system dynamics for an infinite depth of the hierarchy. However, truncation of the hierarchy is required to numerically implement HOPS. We want to choose a "good" truncation method, where by "good" we mean that it is numerically feasible to check convergence of the results. For the truncation approximation used in previous applications of HOPS, convergence checks are numerically challenging. In this work, we demonstrate the application of the "n-particle approximation" to HOPS. We also introduce a new approximation, which we call the "n-mode approximation." We then explore the convergence of these truncation approximations with respect to the number of equations required in the hierarchy in two exemplary problems: absorption and energy transfer of molecular aggregates.

Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

NASA Astrophysics Data System (ADS)

Boström, E.; Hopjan, M.; Kartsev, A.; Verdozzi, C.; Almbladh, C.-O.

2016-03-01

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange- correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

Development and Application of a Numerical Framework for Improving Building Foundation Heat Transfer Calculations

NASA Astrophysics Data System (ADS)

Kruis, Nathanael J. F.

Heat transfer from building foundations varies significantly in all three spatial dimensions and has important dynamic effects at all timescales, from one hour to several years. With the additional consideration of moisture transport, ground freezing, evapotranspiration, and other physical phenomena, the estimation of foundation heat transfer becomes increasingly sophisticated and computationally intensive to the point where accuracy must be compromised for reasonable computation time. The tools currently available to calculate foundation heat transfer are often either too limited in their capabilities to draw meaningful conclusions or too sophisticated to use in common practices. This work presents Kiva, a new foundation heat transfer computational framework. Kiva provides a flexible environment for testing different numerical schemes, initialization methods, spatial and temporal discretizations, and geometric approximations. Comparisons within this framework provide insight into the balance of computation speed and accuracy relative to highly detailed reference solutions. The accuracy and computational performance of six finite difference numerical schemes are verified against established IEA BESTEST test cases for slab-on-grade heat conduction. Of the schemes tested, the Alternating Direction Implicit (ADI) scheme demonstrates the best balance between accuracy, performance, and numerical stability. Kiva features four approaches of initializing soil temperatures for an annual simulation. A new accelerated initialization approach is shown to significantly reduce the required years of presimulation. Methods of approximating three-dimensional heat transfer within a representative two-dimensional context further improve computational performance. A new approximation called the boundary layer adjustment method is shown to improve accuracy over other established methods with a negligible increase in computation time. This method accounts for the reduced heat transfer from concave foundation shapes, which has not been adequately addressed to date. Within the Kiva framework, three-dimensional heat transfer that can require several days to simulate is approximated in two-dimensions in a matter of seconds while maintaining a mean absolute deviation within 3%.

Convergence of generalized MUSCL schemes

NASA Technical Reports Server (NTRS)

Osher, S.

1984-01-01

Semi-discrete generalizations of the second order extension of Godunov's scheme, known as the MUSCL scheme, are constructed, starting with any three point E scheme. They are used to approximate scalar conservation laws in one space dimension. For convex conservation laws, each member of a wide class is proven to be a convergent approximation to the correct physical solution. Comparison with another class of high resolution convergent schemes is made.

Estimates of Sputter Yields of Solar-Wind Heavy Ions of Lunar Regolith Materials

NASA Technical Reports Server (NTRS)

Barghouty, Abdulmasser F.; Adams, James H., Jr.

2008-01-01

At energies of approximately 1 keV/amu, solar-wind protons and heavy ions interact with the lunar surface materials via a number of microscopic interactions that include sputtering. Solar-wind induced sputtering is a main mechanism by which the composition of the topmost layers of the lunar surface can change, dynamically and preferentially. This work concentrates on sputtering induced by solar-wind heavy ions. Sputtering associated with slow (speeds the electrons speed in its first Bohr orbit) and highly charged ions are known to include both kinetic and potential sputtering. Potential sputtering enjoys some unique characteristics that makes it of special interest to lunar science and exploration. Unlike the yield from kinetic sputtering where simulation and approximation schemes exist, the yield from potential sputtering is not as easy to estimate. This work will present a preliminary numerical scheme designed to estimate potential sputtering yields from reactions relevant to this aspect of solar-wind lunar-surface coupling.

Watching excitons move: the time-dependent transition density matrix

NASA Astrophysics Data System (ADS)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

Difference equation state approximations for nonlinear hereditary control problems

NASA Technical Reports Server (NTRS)

Rosen, I. G.

1984-01-01

Discrete approximation schemes for the solution of nonlinear hereditary control problems are constructed. The methods involve approximation by a sequence of optimal control problems in which the original infinite dimensional state equation has been approximated by a finite dimensional discrete difference equation. Convergence of the state approximations is argued using linear semigroup theory and is then used to demonstrate that solutions to the approximating optimal control problems in some sense approximate solutions to the original control problem. Two schemes, one based upon piecewise constant approximation, and the other involving spline functions are discussed. Numerical results are presented, analyzed and used to compare the schemes to other available approximation methods for the solution of hereditary control problems. Previously announced in STAR as N83-33589

Neural adaptive control for vibration suppression in composite fin-tip of aircraft.

PubMed

Suresh, S; Kannan, N; Sundararajan, N; Saratchandran, P

2008-06-01

In this paper, we present a neural adaptive control scheme for active vibration suppression of a composite aircraft fin tip. The mathematical model of a composite aircraft fin tip is derived using the finite element approach. The finite element model is updated experimentally to reflect the natural frequencies and mode shapes very accurately. Piezo-electric actuators and sensors are placed at optimal locations such that the vibration suppression is a maximum. Model-reference direct adaptive neural network control scheme is proposed to force the vibration level within the minimum acceptable limit. In this scheme, Gaussian neural network with linear filters is used to approximate the inverse dynamics of the system and the parameters of the neural controller are estimated using Lyapunov based update law. In order to reduce the computational burden, which is critical for real-time applications, the number of hidden neurons is also estimated in the proposed scheme. The global asymptotic stability of the overall system is ensured using the principles of Lyapunov approach. Simulation studies are carried-out using sinusoidal force functions of varying frequency. Experimental results show that the proposed neural adaptive control scheme is capable of providing significant vibration suppression in the multiple bending modes of interest. The performance of the proposed scheme is better than the H(infinity) control scheme.

Efficient Characterization of Parametric Uncertainty of Complex (Bio)chemical Networks.

PubMed

Schillings, Claudia; Sunnåker, Mikael; Stelling, Jörg; Schwab, Christoph

2015-08-01

Parametric uncertainty is a particularly challenging and relevant aspect of systems analysis in domains such as systems biology where, both for inference and for assessing prediction uncertainties, it is essential to characterize the system behavior globally in the parameter space. However, current methods based on local approximations or on Monte-Carlo sampling cope only insufficiently with high-dimensional parameter spaces associated with complex network models. Here, we propose an alternative deterministic methodology that relies on sparse polynomial approximations. We propose a deterministic computational interpolation scheme which identifies most significant expansion coefficients adaptively. We present its performance in kinetic model equations from computational systems biology with several hundred parameters and state variables, leading to numerical approximations of the parametric solution on the entire parameter space. The scheme is based on adaptive Smolyak interpolation of the parametric solution at judiciously and adaptively chosen points in parameter space. As Monte-Carlo sampling, it is "non-intrusive" and well-suited for massively parallel implementation, but affords higher convergence rates. This opens up new avenues for large-scale dynamic network analysis by enabling scaling for many applications, including parameter estimation, uncertainty quantification, and systems design.

Efficient Characterization of Parametric Uncertainty of Complex (Bio)chemical Networks

PubMed Central

Schillings, Claudia; Sunnåker, Mikael; Stelling, Jörg; Schwab, Christoph

2015-01-01

Parametric uncertainty is a particularly challenging and relevant aspect of systems analysis in domains such as systems biology where, both for inference and for assessing prediction uncertainties, it is essential to characterize the system behavior globally in the parameter space. However, current methods based on local approximations or on Monte-Carlo sampling cope only insufficiently with high-dimensional parameter spaces associated with complex network models. Here, we propose an alternative deterministic methodology that relies on sparse polynomial approximations. We propose a deterministic computational interpolation scheme which identifies most significant expansion coefficients adaptively. We present its performance in kinetic model equations from computational systems biology with several hundred parameters and state variables, leading to numerical approximations of the parametric solution on the entire parameter space. The scheme is based on adaptive Smolyak interpolation of the parametric solution at judiciously and adaptively chosen points in parameter space. As Monte-Carlo sampling, it is “non-intrusive” and well-suited for massively parallel implementation, but affords higher convergence rates. This opens up new avenues for large-scale dynamic network analysis by enabling scaling for many applications, including parameter estimation, uncertainty quantification, and systems design. PMID:26317784

Quasiparticle self-consistent GW method for the spectral properties of complex materials.

PubMed

Bruneval, Fabien; Gatti, Matteo

2014-01-01

The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.

Describing the dynamics of processes consisting simultaneously of Poissonian and non-Poissonian kinetics

NASA Astrophysics Data System (ADS)

Eule, S.; Friedrich, R.

2013-03-01

Dynamical processes exhibiting non-Poissonian kinetics with nonexponential waiting times are frequently encountered in nature. Examples are biochemical processes like gene transcription which are known to involve multiple intermediate steps. However, often a second process, obeying Poissonian statistics, affects the first one simultaneously, such as the degradation of mRNA in the above example. The aim of the present article is to provide a concise treatment of such random systems which are affected by regular and non-Poissonian kinetics at the same time. We derive the governing master equation and provide a controlled approximation scheme for this equation. The simplest approximation leads to generalized reaction rate equations. For a simple model of gene transcription we solve the resulting equation and show how the time evolution is influenced significantly by the type of waiting time distribution assumed for the non-Poissonian process.

Comparison of the iterated equation of motion approach and the density matrix formalism for the quantum Rabi model

NASA Astrophysics Data System (ADS)

Kalthoff, Mona; Keim, Frederik; Krull, Holger; Uhrig, Götz S.

2017-05-01

The density matrix formalism and the equation of motion approach are two semi-analytical methods that can be used to compute the non-equilibrium dynamics of correlated systems. While for a bilinear Hamiltonian both formalisms yield the exact result, for any non-bilinear Hamiltonian a truncation is necessary. Due to the fact that the commonly used truncation schemes differ for these two methods, the accuracy of the obtained results depends significantly on the chosen approach. In this paper, both formalisms are applied to the quantum Rabi model. This allows us to compare the approximate results and the exact dynamics of the system and enables us to discuss the accuracy of the approximations as well as the advantages and the disadvantages of both methods. It is shown to which extent the results fulfill physical requirements for the observables and which properties of the methods lead to unphysical results.

Towards syntactic characterizations of approximation schemes via predicate and graph decompositions

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

Hunt, H.B. III; Stearns, R.E.; Jacob, R.

1998-12-01

The authors present a simple extensible theoretical framework for devising polynomial time approximation schemes for problems represented using natural syntactic (algebraic) specifications endowed with natural graph theoretic restrictions on input instances. Direct application of the technique yields polynomial time approximation schemes for all the problems studied in [LT80, NC88, KM96, Ba83, DTS93, HM+94a, HM+94] as well as the first known approximation schemes for a number of additional combinatorial problems. One notable aspect of the work is that it provides insights into the structure of the syntactic specifications and the corresponding algorithms considered in [KM96, HM+94]. The understanding allows them tomore » extend the class of syntactic specifications for which generic approximation schemes can be developed. The results can be shown to be tight in many cases, i.e. natural extensions of the specifications can be shown to yield non-approximable problems. The results provide a non-trivial characterization of a class of problems having a PTAS and extend the earlier work on this topic by [KM96, HM+94].« less

Uniformly high-order accurate non-oscillatory schemes, 1

NASA Technical Reports Server (NTRS)

Harten, A.; Osher, S.

1985-01-01

The construction and the analysis of nonoscillatory shock capturing methods for the approximation of hyperbolic conservation laws was begun. These schemes share many desirable properties with total variation diminishing schemes (TVD), but TVD schemes have at most first order accuracy, in the sense of truncation error, at extreme of the solution. A uniformly second order approximation was constucted, which is nonoscillatory in the sense that the number of extrema of the discrete solution is not increasing in time. This is achieved via a nonoscillatory piecewise linear reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell.

Decentralized Fuzzy MPC on Spatial Power Control of a Large PHWR

NASA Astrophysics Data System (ADS)

Liu, Xiangjie; Jiang, Di; Lee, Kwang Y.

2016-08-01

Reliable power control for stabilizing the spatial oscillations is quite important for ensuring the safe operation of a modern pressurized heavy water reactor (PHWR), since these spatial oscillations can cause “flux tilting” in the reactor core. In this paper, a decentralized fuzzy model predictive control (DFMPC) is proposed for spatial control of PHWR. Due to the load dependent dynamics of the nuclear power plant, fuzzy modeling is used to approximate the nonlinear process. A fuzzy Lyapunov function and “quasi-min-max” strategy is utilized in designing the DFMPC, to reduce the conservatism. The plant-wide stability is achieved by the asymptotically positive realness constraint (APRC) for this decentralized MPC. The solving optimization problem is based on a receding horizon scheme involving the linear matrix inequalities (LMIs) technique. Through dynamic simulations, it is demonstrated that the designed DFMPC can effectively suppress spatial oscillations developed in PHWR, and further, shows the advantages over the typical parallel distributed compensation (PDC) control scheme.

Numerical method of lines for the relaxational dynamics of nematic liquid crystals.

PubMed

Bhattacharjee, A K; Menon, Gautam I; Adhikari, R

2008-08-01

We propose an efficient numerical scheme, based on the method of lines, for solving the Landau-de Gennes equations describing the relaxational dynamics of nematic liquid crystals. Our method is computationally easy to implement, balancing requirements of efficiency and accuracy. We benchmark our method through the study of the following problems: the isotropic-nematic interface, growth of nematic droplets in the isotropic phase, and the kinetics of coarsening following a quench into the nematic phase. Our results, obtained through solutions of the full coarse-grained equations of motion with no approximations, provide a stringent test of the de Gennes ansatz for the isotropic-nematic interface, illustrate the anisotropic character of droplets in the nucleation regime, and validate dynamical scaling in the coarsening regime.

A minimum entropy principle in the gas dynamics equations

NASA Technical Reports Server (NTRS)

Tadmor, E.

1986-01-01

Let u(x bar,t) be a weak solution of the Euler equations, governing the inviscid polytropic gas dynamics; in addition, u(x bar, t) is assumed to respect the usual entropy conditions connected with the conservative Euler equations. We show that such entropy solutions of the gas dynamics equations satisfy a minimum entropy principle, namely, that the spatial minimum of their specific entropy, (Ess inf s(u(x,t)))/x, is an increasing function of time. This principle equally applies to discrete approximations of the Euler equations such as the Godunov-type and Lax-Friedrichs schemes. Our derivation of this minimum principle makes use of the fact that there is a family of generalized entrophy functions connected with the conservative Euler equations.

Two-level schemes for the advection equation

NASA Astrophysics Data System (ADS)

Vabishchevich, Petr N.

2018-06-01

The advection equation is the basis for mathematical models of continuum mechanics. In the approximate solution of nonstationary problems it is necessary to inherit main properties of the conservatism and monotonicity of the solution. In this paper, the advection equation is written in the symmetric form, where the advection operator is the half-sum of advection operators in conservative (divergent) and non-conservative (characteristic) forms. The advection operator is skew-symmetric. Standard finite element approximations in space are used. The standard explicit two-level scheme for the advection equation is absolutely unstable. New conditionally stable regularized schemes are constructed, on the basis of the general theory of stability (well-posedness) of operator-difference schemes, the stability conditions of the explicit Lax-Wendroff scheme are established. Unconditionally stable and conservative schemes are implicit schemes of the second (Crank-Nicolson scheme) and fourth order. The conditionally stable implicit Lax-Wendroff scheme is constructed. The accuracy of the investigated explicit and implicit two-level schemes for an approximate solution of the advection equation is illustrated by the numerical results of a model two-dimensional problem.

Dynamical Conditions of Ice Supersaturation and Ice Nucleation in Convective Systems: A Comparative Analysis Between in Situ Aircraft Observations and WRF Simulations

NASA Technical Reports Server (NTRS)

D’Alessandro, John J.; Diao, Minghui; Wu, Chenglai; Liu, Xiaohong; Chen, Ming; Morrison, Hugh; Eidhammer, Trude; Jensen, Jorgen B.; Bansemer, Aaron; Zondlo, Mark A.;

Multi-Dimensional High Order Essentially Non-Oscillatory Finite Difference Methods in Generalized Coordinates

NASA Technical Reports Server (NTRS)

Shu, Chi-Wang

1998-01-01

This project is about the development of high order, non-oscillatory type schemes for computational fluid dynamics. Algorithm analysis, implementation, and applications are performed. Collaborations with NASA scientists have been carried out to ensure that the research is relevant to NASA objectives. The combination of ENO finite difference method with spectral method in two space dimension is considered, jointly with Cai [3]. The resulting scheme behaves nicely for the two dimensional test problems with or without shocks. Jointly with Cai and Gottlieb, we have also considered one-sided filters for spectral approximations to discontinuous functions [2]. We proved theoretically the existence of filters to recover spectral accuracy up to the discontinuity. We also constructed such filters for practical calculations.

Harmonic oscillations of a longitudinal shear infinite hollow cylinder arbitrary cross-section with a tunnel crack

NASA Astrophysics Data System (ADS)

Kyrylova, O. I.; Popov, V. G.

2018-04-01

An effective analytical-numerical method for determining the dynamic stresses in a hollow cylindrical body of arbitrary cross-section with a tunnel crack under antiplane strain conditions is proposed. The method allows separately solving the integral equations on the crack faces and satisfying the boundary conditions on the body boundaries. It provides a convenient numerical scheme. Approximate formulas for calculating the dynamic stress intensity factors in a neighborhood of the crack are obtained and the influence of the crack geometry and wave number on these quantities is investigated, especially from the point of view of the resonance existence.

Multitasking the code ARC3D. [for computational fluid dynamics

NASA Technical Reports Server (NTRS)

Barton, John T.; Hsiung, Christopher C.

1986-01-01

The CRAY multitasking system was developed in order to utilize all four processors and sharply reduce the wall clock run time. This paper describes the techniques used to modify the computational fluid dynamics code ARC3D for this run and analyzes the achieved speedup. The ARC3D code solves either the Euler or thin-layer N-S equations using an implicit approximate factorization scheme. Results indicate that multitask processing can be used to achieve wall clock speedup factors of over three times, depending on the nature of the program code being used. Multitasking appears to be particularly advantageous for large-memory problems running on multiple CPU computers.

Planning 3-D collision-free paths using spheres

NASA Technical Reports Server (NTRS)

Bonner, Susan; Kelley, Robert B.

1989-01-01

A scheme for the representation of objects, the Successive Spherical Approximation (SSA), facilitates the rapid planning of collision-free paths in a 3-D, dynamic environment. The hierarchical nature of the SSA allows collision-free paths to be determined efficiently while still providing for the exact representation of dynamic objects. The concept of a freespace cell is introduced to allow human 3-D conceptual knowledge to be used in facilitating satisfying choices for paths. Collisions can be detected at a rate better than 1 second per environment object per path. This speed enables the path planning process to apply a hierarchy of rules to create a heuristically satisfying collision-free path.

Radiative cooling in shock-heated hydrogen-helium plasmas. [for planetary entry probe heat shields

NASA Technical Reports Server (NTRS)

Poon, P. T. Y.; Stickford, G. H., Jr.

1978-01-01

Axial and off-axis radiative cooling of cylindrical shock-heated hydrogen-helium plasmas is investigated theoretically and experimentally. The coupled fluid dynamic-radiative transfer equations are solved by a combination of approximation techniques aimed at simplifying the computation of the flux divergence term, namely, the quasi-isothermal approximation and the exponential approximation developed for the solid angle integration. The accuracy of the approximation schemes has been assessed and found acceptable for applying the methods to the rapid computation of the radiatively coupled flow problem. Radiative cooling experiments were conducted in a 6-inch annular arc accelerator shock tube (ANAA) for an initial pressure of 1 torr and shock speeds from 35 to 45 Km/sec. The results indicate that the lateral cooling is small compared with the axial cooling, and that better agreement is achieved between the data and the theoretical results by inclusion of the lateral temperature gradient.

Parametric Study of Decay of Homogeneous Isotropic Turbulence Using Large Eddy Simulation

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Rumsey, Christopher L.; Rubinstein, Robert; Balakumar, Ponnampalam; Zang, Thomas A.

2012-01-01

Numerical simulations of decaying homogeneous isotropic turbulence are performed with both low-order and high-order spatial discretization schemes. The turbulent Mach and Reynolds numbers for the simulations are 0.2 and 250, respectively. For the low-order schemes we use either second-order central or third-order upwind biased differencing. For higher order approximations we apply weighted essentially non-oscillatory (WENO) schemes, both with linear and nonlinear weights. There are two objectives in this preliminary effort to investigate possible schemes for large eddy simulation (LES). One is to explore the capability of a widely used low-order computational fluid dynamics (CFD) code to perform LES computations. The other is to determine the effect of higher order accuracy (fifth, seventh, and ninth order) achieved with high-order upwind biased WENO-based schemes. Turbulence statistics, such as kinetic energy, dissipation, and skewness, along with the energy spectra from simulations of the decaying turbulence problem are used to assess and compare the various numerical schemes. In addition, results from the best performing schemes are compared with those from a spectral scheme. The effects of grid density, ranging from 32 cubed to 192 cubed, on the computations are also examined. The fifth-order WENO-based scheme is found to be too dissipative, especially on the coarser grids. However, with the seventh-order and ninth-order WENO-based schemes we observe a significant improvement in accuracy relative to the lower order LES schemes, as revealed by the computed peak in the energy dissipation and by the energy spectrum.

Triangle based TVD schemes for hyperbolic conservation laws

NASA Technical Reports Server (NTRS)

Durlofsky, Louis J.; Osher, Stanley; Engquist, Bjorn

1990-01-01

A triangle based total variation diminishing (TVD) scheme for the numerical approximation of hyperbolic conservation laws in two space dimensions is constructed. The novelty of the scheme lies in the nature of the preprocessing of the cell averaged data, which is accomplished via a nearest neighbor linear interpolation followed by a slope limiting procedures. Two such limiting procedures are suggested. The resulting method is considerably more simple than other triangle based non-oscillatory approximations which, like this scheme, approximate the flux up to second order accuracy. Numerical results for linear advection and Burgers' equation are presented.

Performance of a Dynamic Initialization Scheme in the Coupled Ocean-Atmosphere Mesoscale Prediction System for Tropical Cyclones (COAMPS-TC)

DTIC Science & Technology

2011-10-01

hypotenuse of the black right triangle indicates the approximate location of the ocean surface. 654 W E A T H E R A N D F O R E C A S T I N G VOLUME 26...become a category 4 hurricane with maximum sustained winds of 115 kt at 0600 UTC 19 August. After passing approxi- mately 125 n mi west of Bermuda , Bill

A Time-Accurate Upwind Unstructured Finite Volume Method for Compressible Flow with Cure of Pathological Behaviors

NASA Technical Reports Server (NTRS)

Loh, Ching Y.; Jorgenson, Philip C. E.

2007-01-01

A time-accurate, upwind, finite volume method for computing compressible flows on unstructured grids is presented. The method is second order accurate in space and time and yields high resolution in the presence of discontinuities. For efficiency, the Roe approximate Riemann solver with an entropy correction is employed. In the basic Euler/Navier-Stokes scheme, many concepts of high order upwind schemes are adopted: the surface flux integrals are carefully treated, a Cauchy-Kowalewski time-stepping scheme is used in the time-marching stage, and a multidimensional limiter is applied in the reconstruction stage. However even with these up-to-date improvements, the basic upwind scheme is still plagued by the so-called "pathological behaviors," e.g., the carbuncle phenomenon, the expansion shock, etc. A solution to these limitations is presented which uses a very simple dissipation model while still preserving second order accuracy. This scheme is referred to as the enhanced time-accurate upwind (ETAU) scheme in this paper. The unstructured grid capability renders flexibility for use in complex geometry; and the present ETAU Euler/Navier-Stokes scheme is capable of handling a broad spectrum of flow regimes from high supersonic to subsonic at very low Mach number, appropriate for both CFD (computational fluid dynamics) and CAA (computational aeroacoustics). Numerous examples are included to demonstrate the robustness of the methods.

Mixed models and reduction method for dynamic analysis of anisotropic shells

NASA Technical Reports Server (NTRS)

Noor, A. K.; Peters, J. M.

1985-01-01

A time-domain computational procedure is presented for predicting the dynamic response of laminated anisotropic shells. The two key elements of the procedure are: (1) use of mixed finite element models having independent interpolation (shape) functions for stress resultants and generalized displacements for the spatial discretization of the shell, with the stress resultants allowed to be discontinuous at interelement boundaries; and (2) use of a dynamic reduction method, with the global approximation vectors consisting of the static solution and an orthogonal set of Lanczos vectors. The dynamic reduction is accomplished by means of successive application of the finite element method and the classical Rayleigh-Ritz technique. The finite element method is first used to generate the global approximation vectors. Then the Rayleigh-Ritz technique is used to generate a reduced system of ordinary differential equations in the amplitudes of these modes. The temporal integration of the reduced differential equations is performed by using an explicit half-station central difference scheme (Leap-frog method). The effectiveness of the proposed procedure is demonstrated by means of a numerical example and its advantages over reduction methods used with the displacement formulation are discussed.

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

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

We developed a framework for dislocation-based viscoplasticity and dynamic ductile failure to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. Furthermore, an averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Inmore » addition, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in [J. Wilkerson and K. Ramesh. A dynamic void growth model governed by dislocation kinetics. J. Mech. Phys. Solids, 70:262–280, 2014.], which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.« less

A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

NASA Astrophysics Data System (ADS)

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

2017-11-01

A framework for dislocation-based viscoplasticity and dynamic ductile failure has been developed to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. An averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Additionally, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in (Wilkerson and Ramesh, 2014), which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.

FELIX-1.0: A finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation

NASA Astrophysics Data System (ADS)

Regnier, D.; Verrière, M.; Dubray, N.; Schunck, N.

2016-03-01

We describe the software package FELIX that solves the equations of the time-dependent generator coordinate method (TDGCM) in N-dimensions (N ≥ 1) under the Gaussian overlap approximation. The numerical resolution is based on the Galerkin finite element discretization of the collective space and the Crank-Nicolson scheme for time integration. The TDGCM solver is implemented entirely in C++. Several additional tools written in C++, Python or bash scripting language are also included for convenience. In this paper, the solver is tested with a series of benchmarks calculations. We also demonstrate the ability of our code to handle a realistic calculation of fission dynamics.

Genetic algorithms with memory- and elitism-based immigrants in dynamic environments.

PubMed

Yang, Shengxiang

2008-01-01

In recent years the genetic algorithm community has shown a growing interest in studying dynamic optimization problems. Several approaches have been devised. The random immigrants and memory schemes are two major ones. The random immigrants scheme addresses dynamic environments by maintaining the population diversity while the memory scheme aims to adapt genetic algorithms quickly to new environments by reusing historical information. This paper investigates a hybrid memory and random immigrants scheme, called memory-based immigrants, and a hybrid elitism and random immigrants scheme, called elitism-based immigrants, for genetic algorithms in dynamic environments. In these schemes, the best individual from memory or the elite from the previous generation is retrieved as the base to create immigrants into the population by mutation. This way, not only can diversity be maintained but it is done more efficiently to adapt genetic algorithms to the current environment. Based on a series of systematically constructed dynamic problems, experiments are carried out to compare genetic algorithms with the memory-based and elitism-based immigrants schemes against genetic algorithms with traditional memory and random immigrants schemes and a hybrid memory and multi-population scheme. The sensitivity analysis regarding some key parameters is also carried out. Experimental results show that the memory-based and elitism-based immigrants schemes efficiently improve the performance of genetic algorithms in dynamic environments.

Two-dimensional CFD modeling of wave rotor flow dynamics

NASA Technical Reports Server (NTRS)

Welch, Gerard E.; Chima, Rodrick V.

1994-01-01

A two-dimensional Navier-Stokes solver developed for detailed study of wave rotor flow dynamics is described. The CFD model is helping characterize important loss mechanisms within the wave rotor. The wave rotor stationary ports and the moving rotor passages are resolved on multiple computational grid blocks. The finite-volume form of the thin-layer Navier-Stokes equations with laminar viscosity are integrated in time using a four-stage Runge-Kutta scheme. Roe's approximate Riemann solution scheme or the computationally less expensive advection upstream splitting method (AUSM) flux-splitting scheme is used to effect upwind-differencing of the inviscid flux terms, using cell interface primitive variables set by MUSCL-type interpolation. The diffusion terms are central-differenced. The solver is validated using a steady shock/laminar boundary layer interaction problem and an unsteady, inviscid wave rotor passage gradual opening problem. A model inlet port/passage charging problem is simulated and key features of the unsteady wave rotor flow field are identified. Lastly, the medium pressure inlet port and high pressure outlet port portion of the NASA Lewis Research Center experimental divider cycle is simulated and computed results are compared with experimental measurements. The model accurately predicts the wave timing within the rotor passages and the distribution of flow variables in the stationary inlet port region.

Two-dimensional CFD modeling of wave rotor flow dynamics

NASA Technical Reports Server (NTRS)

Welch, Gerard E.; Chima, Rodrick V.

1993-01-01

A two-dimensional Navier-Stokes solver developed for detailed study of wave rotor flow dynamics is described. The CFD model is helping characterize important loss mechanisms within the wave rotor. The wave rotor stationary ports and the moving rotor passages are resolved on multiple computational grid blocks. The finite-volume form of the thin-layer Navier-Stokes equations with laminar viscosity are integrated in time using a four-stage Runge-Kutta scheme. The Roe approximate Riemann solution scheme or the computationally less expensive Advection Upstream Splitting Method (AUSM) flux-splitting scheme are used to effect upwind-differencing of the inviscid flux terms, using cell interface primitive variables set by MUSCL-type interpolation. The diffusion terms are central-differenced. The solver is validated using a steady shock/laminar boundary layer interaction problem and an unsteady, inviscid wave rotor passage gradual opening problem. A model inlet port/passage charging problem is simulated and key features of the unsteady wave rotor flow field are identified. Lastly, the medium pressure inlet port and high pressure outlet port portion of the NASA Lewis Research Center experimental divider cycle is simulated and computed results are compared with experimental measurements. The model accurately predicts the wave timing within the rotor passage and the distribution of flow variables in the stationary inlet port region.

Error analysis of finite difference schemes applied to hyperbolic initial boundary value problems

NASA Technical Reports Server (NTRS)

Skollermo, G.

1979-01-01

Finite difference methods for the numerical solution of mixed initial boundary value problems for hyperbolic equations are studied. The reported investigation has the objective to develop a technique for the total error analysis of a finite difference scheme, taking into account initial approximations, boundary conditions, and interior approximation. Attention is given to the Cauchy problem and the initial approximation, the homogeneous problem in an infinite strip with inhomogeneous boundary data, the reflection of errors in the boundaries, and two different boundary approximations for the leapfrog scheme with a fourth order accurate difference operator in space.

A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

DOE PAGES

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

2017-08-02

We developed a framework for dislocation-based viscoplasticity and dynamic ductile failure to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. Furthermore, an averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Inmore » addition, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in [J. Wilkerson and K. Ramesh. A dynamic void growth model governed by dislocation kinetics. J. Mech. Phys. Solids, 70:262–280, 2014.], which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.« less

Symplectic partitioned Runge-Kutta scheme for Maxwell's equations

NASA Astrophysics Data System (ADS)

Huang, Zhi-Xiang; Wu, Xian-Liang

Using the symplectic partitioned Runge-Kutta (PRK) method, we construct a new scheme for approximating the solution to infinite dimensional nonseparable Hamiltonian systems of Maxwell's equations for the first time. The scheme is obtained by discretizing the Maxwell's equations in the time direction based on symplectic PRK method, and then evaluating the equation in the spatial direction with a suitable finite difference approximation. Several numerical examples are presented to verify the efficiency of the scheme.

Systems-based decomposition schemes for the approximate solution of multi-term fractional differential equations

NASA Astrophysics Data System (ADS)

Ford, Neville J.; Connolly, Joseph A.

2009-07-01

We give a comparison of the efficiency of three alternative decomposition schemes for the approximate solution of multi-term fractional differential equations using the Caputo form of the fractional derivative. The schemes we compare are based on conversion of the original problem into a system of equations. We review alternative approaches and consider how the most appropriate numerical scheme may be chosen to solve a particular equation.

Convergence Rates of Finite Difference Stochastic Approximation Algorithms

DTIC Science & Technology

2016-06-01

dfferences as gradient approximations. It is shown that the convergence of these algorithms can be accelerated by controlling the implementation of the...descent algorithm, under various updating schemes using finite dfferences as gradient approximations. It is shown that the convergence of these...the Kiefer-Wolfowitz algorithm and the mirror descent algorithm, under various updating schemes using finite differences as gradient approximations. It

Proxy-SU(3) symmetry in heavy deformed nuclei

NASA Astrophysics Data System (ADS)

Bonatsos, Dennis; Assimakis, I. E.; Minkov, N.; Martinou, Andriana; Cakirli, R. B.; Casten, R. F.; Blaum, K.

2017-06-01

Background: Microscopic calculations of heavy nuclei face considerable difficulties due to the sizes of the matrices that need to be solved. Various approximation schemes have been invoked, for example by truncating the spaces, imposing seniority limits, or appealing to various symmetry schemes such as pseudo-SU(3). This paper proposes a new symmetry scheme also based on SU(3). This proxy-SU(3) can be applied to well-deformed nuclei, is simple to use, and can yield analytic predictions. Purpose: To present the new scheme and its microscopic motivation, and to test it using a Nilsson model calculation with the original shell model orbits and with the new proxy set. Method: We invoke an approximate, analytic, treatment of the Nilsson model, that allows the above vetting and yet is also transparent in understanding the approximations involved in the new proxy-SU(3). Results: It is found that the new scheme yields a Nilsson diagram for well-deformed nuclei that is very close to the original Nilsson diagram. The specific levels of approximation in the new scheme are also shown, for each major shell. Conclusions: The new proxy-SU(3) scheme is a good approximation to the full set of orbits in a major shell. Being able to replace a complex shell model calculation with a symmetry-based description now opens up the possibility to predict many properties of nuclei analytically and often in a parameter-free way. The new scheme works best for heavier nuclei, precisely where full microscopic calculations are most challenged. Some cases in which the new scheme can be used, often analytically, to make specific predictions, are shown in a subsequent paper.

Nonperturbative dynamics of scalar field theories through the Feynman-Schwinger representation

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

Cetin Savkli; Franz Gross; John Tjon

2004-04-01

In this paper we present a summary of results obtained for scalar field theories using the Feynman-Schwinger (FSR) approach. Specifically, scalar QED and {chi}{sup 2}{phi} theories are considered. The motivation behind the applications discussed in this paper is to use the FSR method as a rigorous tool for testing the quality of commonly used approximations in field theory. Exact calculations in a quenched theory are presented for one-, two-, and three-body bound states. Results obtained indicate that some of the commonly used approximations, such as Bethe-Salpeter ladder summation for bound states and the rainbow summation for one body problems, producemore » significantly different results from those obtained from the FSR approach. We find that more accurate results can be obtained using other, simpler, approximation schemes.« less

High-Order Central WENO Schemes for Multi-Dimensional Hamilton-Jacobi Equations

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron; Biegel, Bryan (Technical Monitor)

2002-01-01

We present new third- and fifth-order Godunov-type central schemes for approximating solutions of the Hamilton-Jacobi (HJ) equation in an arbitrary number of space dimensions. These are the first central schemes for approximating solutions of the HJ equations with an order of accuracy that is greater than two. In two space dimensions we present two versions for the third-order scheme: one scheme that is based on a genuinely two-dimensional Central WENO reconstruction, and another scheme that is based on a simpler dimension-by-dimension reconstruction. The simpler dimension-by-dimension variant is then extended to a multi-dimensional fifth-order scheme. Our numerical examples in one, two and three space dimensions verify the expected order of accuracy of the schemes.

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

NASA Astrophysics Data System (ADS)

Poursina, Mohammad; Anderson, Kurt S.

2014-08-01

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

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Adaptive critic designs for discrete-time zero-sum games with application to H(infinity) control.

PubMed

Al-Tamimi, Asma; Abu-Khalaf, Murad; Lewis, Frank L

2007-02-01

In this correspondence, adaptive critic approximate dynamic programming designs are derived to solve the discrete-time zero-sum game in which the state and action spaces are continuous. This results in a forward-in-time reinforcement learning algorithm that converges to the Nash equilibrium of the corresponding zero-sum game. The results in this correspondence can be thought of as a way to solve the Riccati equation of the well-known discrete-time H(infinity) optimal control problem forward in time. Two schemes are presented, namely: 1) a heuristic dynamic programming and 2) a dual-heuristic dynamic programming, to solve for the value function and the costate of the game, respectively. An H(infinity) autopilot design for an F-16 aircraft is presented to illustrate the results.

Dissipative Particle Dynamics at Isothermal Conditions Using Shardlow-Like Splitting Algorithms

DTIC Science & Technology

2013-09-01

purely-repulsive models that contain attractive character further supports the need for effective integration schemes. However, the integration is a...defined in equations 5a and b, and further denote Ct∆φ and diss jit ,;∆φ ( )Nji ≤<≤1 as the solution operators or flow maps associated with...methods for SDEs.) An approximation of t∆φ for first-order splitting (18) can then be given as Ct diss NNt diss NNt diss jit diss t diss tt

Comparison between different adsorption-desorption kinetics schemes in two dimensional lattice gas

NASA Astrophysics Data System (ADS)

Huespe, V. J.; Belardinelli, R. E.; Pereyra, V. D.; Manzi, S. J.

2017-12-01

Monte Carlo simulation is used to study the adsorption-desorption kinetics in the framework of the kinetic lattice-gas model. Three schemes of the so-called hard dynamics and five schemes of the so called soft dynamics were used for this purpose. It is observed that for the hard dynamic schemes, the equilibrium and non-equilibrium observable, such as adsorption isotherms, sticking coefficients, and thermal desorption spectra, have a normal or physical sustainable behavior. While for the soft dynamics schemes, with the exception of the transition state theory, the equilibrium and non-equilibrium observables have several problems.

A class of high resolution explicit and implicit shock-capturing methods

NASA Technical Reports Server (NTRS)

Yee, H. C.

1989-01-01

An attempt is made to give a unified and generalized formulation of a class of high resolution, explicit and implicit shock capturing methods, and to illustrate their versatility in various steady and unsteady complex shock wave computations. Included is a systematic review of the basic design principle of the various related numerical methods. Special emphasis is on the construction of the basis nonlinear, spatially second and third order schemes for nonlinear scalar hyperbolic conservation laws and the methods of extending these nonlinear scalar schemes to nonlinear systems via the approximate Riemann solvers and the flux vector splitting approaches. Generalization of these methods to efficiently include equilibrium real gases and large systems of nonequilibrium flows are discussed. Some issues concerning the applicability of these methods that were designed for homogeneous hyperbolic conservation laws to problems containing stiff source terms and shock waves are also included. The performance of some of these schemes is illustrated by numerical examples for 1-, 2- and 3-dimensional gas dynamics problems.

Event-Triggered Distributed Approximate Optimal State and Output Control of Affine Nonlinear Interconnected Systems.

PubMed

Narayanan, Vignesh; Jagannathan, Sarangapani

2017-06-08

This paper presents an approximate optimal distributed control scheme for a known interconnected system composed of input affine nonlinear subsystems using event-triggered state and output feedback via a novel hybrid learning scheme. First, the cost function for the overall system is redefined as the sum of cost functions of individual subsystems. A distributed optimal control policy for the interconnected system is developed using the optimal value function of each subsystem. To generate the optimal control policy, forward-in-time, neural networks are employed to reconstruct the unknown optimal value function at each subsystem online. In order to retain the advantages of event-triggered feedback for an adaptive optimal controller, a novel hybrid learning scheme is proposed to reduce the convergence time for the learning algorithm. The development is based on the observation that, in the event-triggered feedback, the sampling instants are dynamic and results in variable interevent time. To relax the requirement of entire state measurements, an extended nonlinear observer is designed at each subsystem to recover the system internal states from the measurable feedback. Using a Lyapunov-based analysis, it is demonstrated that the system states and the observer errors remain locally uniformly ultimately bounded and the control policy converges to a neighborhood of the optimal policy. Simulation results are presented to demonstrate the performance of the developed controller.

Inferring Recent Demography from Isolation by Distance of Long Shared Sequence Blocks

PubMed Central

Ringbauer, Harald; Coop, Graham

2017-01-01

Recently it has become feasible to detect long blocks of nearly identical sequence shared between pairs of genomes. These identity-by-descent (IBD) blocks are direct traces of recent coalescence events and, as such, contain ample signal to infer recent demography. Here, we examine sharing of such blocks in two-dimensional populations with local migration. Using a diffusion approximation to trace genetic ancestry, we derive analytical formulas for patterns of isolation by distance of IBD blocks, which can also incorporate recent population density changes. We introduce an inference scheme that uses a composite-likelihood approach to fit these formulas. We then extensively evaluate our theory and inference method on a range of scenarios using simulated data. We first validate the diffusion approximation by showing that the theoretical results closely match the simulated block-sharing patterns. We then demonstrate that our inference scheme can accurately and robustly infer dispersal rate and effective density, as well as bounds on recent dynamics of population density. To demonstrate an application, we use our estimation scheme to explore the fit of a diffusion model to Eastern European samples in the Population Reference Sample data set. We show that ancestry diffusing with a rate of σ≈50−−100 km/gen during the last centuries, combined with accelerating population growth, can explain the observed exponential decay of block sharing with increasing pairwise sample distance. PMID:28108588

On the convergence of difference approximations to scalar conservation laws

NASA Technical Reports Server (NTRS)

Osher, Stanley; Tadmor, Eitan

1988-01-01

A unified treatment is given for time-explicit, two-level, second-order-resolution (SOR), total-variation-diminishing (TVD) approximations to scalar conservation laws. The schemes are assumed only to have conservation form and incremental form. A modified flux and a viscosity coefficient are introduced to obtain results in terms of the latter. The existence of a cell entropy inequality is discussed, and such an equality for all entropies is shown to imply that the scheme is an E scheme on monotone (actually more general) data, hence at most only first-order accurate in general. Convergence for TVD-SOR schemes approximating convex or concave conservation laws is shown by enforcing a single discrete entropy inequality.

Semi-implicit iterative methods for low Mach number turbulent reacting flows: Operator splitting versus approximate factorization

NASA Astrophysics Data System (ADS)

MacArt, Jonathan F.; Mueller, Michael E.

2016-12-01

Two formally second-order accurate, semi-implicit, iterative methods for the solution of scalar transport-reaction equations are developed for Direct Numerical Simulation (DNS) of low Mach number turbulent reacting flows. The first is a monolithic scheme based on a linearly implicit midpoint method utilizing an approximately factorized exact Jacobian of the transport and reaction operators. The second is an operator splitting scheme based on the Strang splitting approach. The accuracy properties of these schemes, as well as their stability, cost, and the effect of chemical mechanism size on relative performance, are assessed in two one-dimensional test configurations comprising an unsteady premixed flame and an unsteady nonpremixed ignition, which have substantially different Damköhler numbers and relative stiffness of transport to chemistry. All schemes demonstrate their formal order of accuracy in the fully-coupled convergence tests. Compared to a (non-)factorized scheme with a diagonal approximation to the chemical Jacobian, the monolithic, factorized scheme using the exact chemical Jacobian is shown to be both more stable and more economical. This is due to an improved convergence rate of the iterative procedure, and the difference between the two schemes in convergence rate grows as the time step increases. The stability properties of the Strang splitting scheme are demonstrated to outpace those of Lie splitting and monolithic schemes in simulations at high Damköhler number; however, in this regime, the monolithic scheme using the approximately factorized exact Jacobian is found to be the most economical at practical CFL numbers. The performance of the schemes is further evaluated in a simulation of a three-dimensional, spatially evolving, turbulent nonpremixed planar jet flame.

Adaptive Neural Network-Based Event-Triggered Control of Single-Input Single-Output Nonlinear Discrete-Time Systems.

PubMed

Sahoo, Avimanyu; Xu, Hao; Jagannathan, Sarangapani

2016-01-01

This paper presents a novel adaptive neural network (NN) control of single-input and single-output uncertain nonlinear discrete-time systems under event sampled NN inputs. In this control scheme, the feedback signals are transmitted, and the NN weights are tuned in an aperiodic manner at the event sampled instants. After reviewing the NN approximation property with event sampled inputs, an adaptive state estimator (SE), consisting of linearly parameterized NNs, is utilized to approximate the unknown system dynamics in an event sampled context. The SE is viewed as a model and its approximated dynamics and the state vector, during any two events, are utilized for the event-triggered controller design. An adaptive event-trigger condition is derived by using both the estimated NN weights and a dead-zone operator to determine the event sampling instants. This condition both facilitates the NN approximation and reduces the transmission of feedback signals. The ultimate boundedness of both the NN weight estimation error and the system state vector is demonstrated through the Lyapunov approach. As expected, during an initial online learning phase, events are observed more frequently. Over time with the convergence of the NN weights, the inter-event times increase, thereby lowering the number of triggered events. These claims are illustrated through the simulation results.

On High-Order Upwind Methods for Advection

NASA Technical Reports Server (NTRS)

Huynh, H. T.

2017-01-01

In the fourth installment of the celebrated series of five papers entitled "Towards the ultimate conservative difference scheme", Van Leer (1977) introduced five schemes for advection, the first three are piecewise linear, and the last two, piecewise parabolic. Among the five, scheme I, which is the least accurate, extends with relative ease to systems of equations in multiple dimensions. As a result, it became the most popular and is widely known as the MUSCL scheme (monotone upstream-centered schemes for conservation laws). Schemes III and V have the same accuracy, are the most accurate, and are closely related to current high-order methods. Scheme III uses a piecewise linear approximation that is discontinuous across cells, and can be considered as a precursor of the discontinuous Galerkin methods. Scheme V employs a piecewise quadratic approximation that is, as opposed to the case of scheme III, continuous across cells. This method is the basis for the on-going "active flux scheme" developed by Roe and collaborators. Here, schemes III and V are shown to be equivalent in the sense that they yield identical (reconstructed) solutions, provided the initial condition for scheme III is defined from that of scheme V in a manner dependent on the CFL number. This equivalence is counter intuitive since it is generally believed that piecewise linear and piecewise parabolic methods cannot produce the same solutions due to their different degrees of approximation. The finding also shows a key connection between the approaches of discontinuous and continuous polynomial approximations. In addition to the discussed equivalence, a framework using both projection and interpolation that extends schemes III and V into a single family of high-order schemes is introduced. For these high-order extensions, it is demonstrated via Fourier analysis that schemes with the same number of degrees of freedom ?? per cell, in spite of the different piecewise polynomial degrees, share the same sets of eigenvalues and thus, have the same stability and accuracy. Moreover, these schemes are accurate to order 2??-1, which is higher than the expected order of ??.

Flatness-based adaptive fuzzy control of chaotic finance dynamics

NASA Astrophysics Data System (ADS)

Rigatos, G.; Siano, P.; Loia, V.; Tommasetti, A.; Troisi, O.

2017-11-01

A flatness-based adaptive fuzzy control is applied to the problem of stabilization of the dynamics of a chaotic finance system, describing interaction between the interest rate, the investment demand and the price exponent. By proving that the system is differentially flat and by applying differential flatness diffeomorphisms, its transformation to the linear canonical (Brunovsky) is performed. For the latter description of the system, the design of a stabilizing state feedback controller becomes possible. A first problem in the design of such a controller is that the dynamic model of the finance system is unknown and thus it has to be identified with the use neurofuzzy approximators. The estimated dynamics provided by the approximators is used in the computation of the control input, thus establishing an indirect adaptive control scheme. The learning rate of the approximators is chosen from the requirement the system's Lyapunov function to have always a negative first-order derivative. Another problem that has to be dealt with is that the control loop is implemented only with the use of output feedback. To estimate the non-measurable state vector elements of the finance system, a state observer is implemented in the control loop. The computation of the feedback control signal requires the solution of two algebraic Riccati equations at each iteration of the control algorithm. Lyapunov stability analysis demonstrates first that an H-infinity tracking performance criterion is satisfied. This signifies elevated robustness against modelling errors and external perturbations. Moreover, the global asymptotic stability is proven for the control loop.

A self-learning rule base for command following in dynamical systems

NASA Technical Reports Server (NTRS)

Tsai, Wei K.; Lee, Hon-Mun; Parlos, Alexander

1992-01-01

In this paper, a self-learning Rule Base for command following in dynamical systems is presented. The learning is accomplished though reinforcement learning using an associative memory called SAM. The main advantage of SAM is that it is a function approximator with explicit storage of training samples. A learning algorithm patterned after the dynamic programming is proposed. Two artificially created, unstable dynamical systems are used for testing, and the Rule Base was used to generate a feedback control to improve the command following ability of the otherwise uncontrolled systems. The numerical results are very encouraging. The controlled systems exhibit a more stable behavior and a better capability to follow reference commands. The rules resulting from the reinforcement learning are explicitly stored and they can be modified or augmented by human experts. Due to overlapping storage scheme of SAM, the stored rules are similar to fuzzy rules.

Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure

NASA Astrophysics Data System (ADS)

Joubert-Doriol, Loïc; Izmaylov, Artur F.

2018-03-01

A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new approach is the elimination of any global or local model representation of electronic potential energy surfaces; instead, the electron-nuclear interaction is treated explicitly using the Gaussian integration. As a result, the new scheme does not introduce any uncontrolled approximations. The employed variational principle ensures the energy conservation and leaves the number of electronic and nuclear basis functions as the only parameter determining the accuracy. To assess performance of the approach, a model with two electronic and two nuclear spacial degrees of freedom containing conical intersections between potential energy surfaces has been considered. Dynamical features associated with nonadiabatic transitions and nontrivial geometric (or Berry) phases were successfully reproduced within a limited basis expansion.

Moyal dynamics and trajectories

NASA Astrophysics Data System (ADS)

Braunss, G.

2010-01-01

We give first an approximation of the operator δh: f → δhf := h*planckf - f*planckh in terms of planck2n, n >= 0, where h\\equiv h(p,q), (p,q)\\in {\\mathbb R}^{2 n} , is a Hamilton function and *planck denotes the star product. The operator, which is the generator of time translations in a *planck-algebra, can be considered as a canonical extension of the Liouville operator Lh: f → Lhf := {h, f}Poisson. Using this operator we investigate the dynamics and trajectories of some examples with a scheme that extends the Hamilton-Jacobi method for classical dynamics to Moyal dynamics. The examples we have chosen are Hamiltonians with a one-dimensional quartic potential and two-dimensional radially symmetric nonrelativistic and relativistic Coulomb potentials, and the Hamiltonian for a Schwarzschild metric. We further state a conjecture concerning an extension of the Bohr-Sommerfeld formula for the calculation of the exact eigenvalues for systems with classically periodic trajectories.

Scheme for approximate conditional teleportation of an unknown atomic state without the Bell-state measurement

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

Zheng Shibiao

2004-06-01

We propose a scheme for approximately and conditionally teleporting an unknown atomic state in cavity QED. Our scheme does not involve the Bell-state measurement and thus an additional atom is unnecessary. Only two atoms and one single-mode cavity are required. The scheme may be used to teleport the state of a cavity mode to another mode using a single atom. The idea may also be used to teleport the state of a trapped ion.

Finite-dimensional linear approximations of solutions to general irregular nonlinear operator equations and equations with quadratic operators

NASA Astrophysics Data System (ADS)

Kokurin, M. Yu.

2010-11-01

A general scheme for improving approximate solutions to irregular nonlinear operator equations in Hilbert spaces is proposed and analyzed in the presence of errors. A modification of this scheme designed for equations with quadratic operators is also examined. The technique of universal linear approximations of irregular equations is combined with the projection onto finite-dimensional subspaces of a special form. It is shown that, for finite-dimensional quadratic problems, the proposed scheme provides information about the global geometric properties of the intersections of quadrics.

Robust adaptive backstepping neural networks control for spacecraft rendezvous and docking with input saturation.

PubMed

Xia, Kewei; Huo, Wei

2016-05-01

This paper presents a robust adaptive neural networks control strategy for spacecraft rendezvous and docking with the coupled position and attitude dynamics under input saturation. Backstepping technique is applied to design a relative attitude controller and a relative position controller, respectively. The dynamics uncertainties are approximated by radial basis function neural networks (RBFNNs). A novel switching controller consists of an adaptive neural networks controller dominating in its active region combined with an extra robust controller to avoid invalidation of the RBFNNs destroying stability of the system outside the neural active region. An auxiliary signal is introduced to compensate the input saturation with anti-windup technique, and a command filter is employed to approximate derivative of the virtual control in the backstepping procedure. Globally uniformly ultimately bounded of the relative states is proved via Lyapunov theory. Simulation example demonstrates effectiveness of the proposed control scheme. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

Near transferable phenomenological n-body potentials for noble metals

NASA Astrophysics Data System (ADS)

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-01

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Near transferable phenomenological n-body potentials for noble metals.

PubMed

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-06

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

About one discrete model of splitting by the physical processes of a piezoconductive medium with gas hydrate inclusions

NASA Astrophysics Data System (ADS)

Poveshchenko, Yu A.; Podryga, V. O.; Rahimly, P. I.; Sharova, Yu S.

2018-01-01

The thermodynamically equilibrium model for splitting by the physical processes of a two-component three-phase filtration fluid dynamics with gas hydrate inclusions is considered in the paper, for which a family of two-layer completely conservative difference schemes of the support operators method with time weights profiled in space is constructed. On the irregular grids of the theory of the support-operators method applied to the specifics of the processes of transfer of saturations and internal energies of water and gas in a medium with gas hydrate inclusions, methods of directwind approximation of these processes are considered. These approximations preserve the continual properties of divergence-gradient operations in their difference form and are related to the velocity field providing saturations transfer and internal energies of fluids. Fluid dynamics with gas hydrate inclusions are also calculated on the basis of the proposed approach, in particular, in areas of severe pressure depression in the collector space.

Novel adaptive neural control design for a constrained flexible air-breathing hypersonic vehicle based on actuator compensation

NASA Astrophysics Data System (ADS)

Bu, Xiangwei; Wu, Xiaoyan; He, Guangjun; Huang, Jiaqi

2016-03-01

This paper investigates the design of a novel adaptive neural controller for the longitudinal dynamics of a flexible air-breathing hypersonic vehicle with control input constraints. To reduce the complexity of controller design, the vehicle dynamics is decomposed into the velocity subsystem and the altitude subsystem, respectively. For each subsystem, only one neural network is utilized to approach the lumped unknown function. By employing a minimal-learning parameter method to estimate the norm of ideal weight vectors rather than their elements, there are only two adaptive parameters required for neural approximation. Thus, the computational burden is lower than the ones derived from neural back-stepping schemes. Specially, to deal with the control input constraints, additional systems are exploited to compensate the actuators. Lyapunov synthesis proves that all the closed-loop signals involved are uniformly ultimately bounded. Finally, simulation results show that the adopted compensation scheme can tackle actuator constraint effectively and moreover velocity and altitude can stably track their reference trajectories even when the physical limitations on control inputs are in effect.

Multicore runup simulation by under water avalanche using two-layer 1D shallow water equations

NASA Astrophysics Data System (ADS)

Bagustara, B. A. R. H.; Simanjuntak, C. A.; Gunawan, P. H.

2018-03-01

The increasing of layers in shallow water equations (SWE) produces more dynamic model than the one-layer SWE model. The two-layer 1D SWE model has different density for each layer. This model becomes more dynamic and natural, for instance in the ocean, the density of water will decreasing from the bottom to the surface. Here, the source-centered hydro-static reconstruction (SCHR) numerical scheme will be used to approximate the solution of two-layer 1D SWE model, since this scheme is proved to satisfy the mathematical properties for shallow water equation. Additionally in this paper, the algorithm of SCHR is adapted to the multicore architecture. The simulation of runup by under water avalanche is elaborated here. The results show that the runup is depend on the ratio of density of each layers. Moreover by using grid sizes Nx = 8000, the speedup and efficiency by 2 threads are obtained 1.74779 times and 87.3896 % respectively. Nevertheless, by 4 threads the speedup and efficiency are obtained 2.93132 times and 73.2830 % respectively by similar number of grid sizes Nx = 8000.

An approximation theory for nonlinear partial differential equations with applications to identification and control

NASA Technical Reports Server (NTRS)

Banks, H. T.; Kunisch, K.

1982-01-01

Approximation results from linear semigroup theory are used to develop a general framework for convergence of approximation schemes in parameter estimation and optimal control problems for nonlinear partial differential equations. These ideas are used to establish theoretical convergence results for parameter identification using modal (eigenfunction) approximation techniques. Results from numerical investigations of these schemes for both hyperbolic and parabolic systems are given.

Computational methods for the identification of spatially varying stiffness and damping in beams

NASA Technical Reports Server (NTRS)

Banks, H. T.; Rosen, I. G.

1986-01-01

A numerical approximation scheme for the estimation of functional parameters in Euler-Bernoulli models for the transverse vibration of flexible beams with tip bodies is developed. The method permits the identification of spatially varying flexural stiffness and Voigt-Kelvin viscoelastic damping coefficients which appear in the hybrid system of ordinary and partial differential equations and boundary conditions describing the dynamics of such structures. An inverse problem is formulated as a least squares fit to data subject to constraints in the form of a vector system of abstract first order evolution equations. Spline-based finite element approximations are used to finite dimensionalize the problem. Theoretical convergence results are given and numerical studies carried out on both conventional (serial) and vector computers are discussed.

FELIX-1.0: A finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation

DOE PAGES

Regnier, D.; Verriere, M.; Dubray, N.; ...

2015-11-30

In this study, we describe the software package FELIX that solves the equations of the time-dependent generator coordinate method (TDGCM) in NN-dimensions (N ≥ 1) under the Gaussian overlap approximation. The numerical resolution is based on the Galerkin finite element discretization of the collective space and the Crank–Nicolson scheme for time integration. The TDGCM solver is implemented entirely in C++. Several additional tools written in C++, Python or bash scripting language are also included for convenience. In this paper, the solver is tested with a series of benchmarks calculations. We also demonstrate the ability of our code to handle amore » realistic calculation of fission dynamics.« less

Numerical solution of the unsteady Navier-Stokes equation

NASA Technical Reports Server (NTRS)

Osher, Stanley J.; Engquist, Bjoern

1985-01-01

The construction and the analysis of nonoscillatory shock capturing methods for the approximation of hyperbolic conservation laws are discussed. These schemes share many desirable properties with total variation diminishing schemes, but TVD schemes have at most first-order accuracy, in the sense of truncation error, at extrema of the solution. In this paper a uniformly second-order approximation is constructed, which is nonoscillatory in the sense that the number of extrema of the discrete solution is not increasing in time. This is achieved via a nonoscillatory piecewise linear reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell.

Accurate upwind methods for the Euler equations

NASA Technical Reports Server (NTRS)

Huynh, Hung T.

1993-01-01

A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.

Advanced numerical methods for three dimensional two-phase flow calculations

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

Toumi, I.; Caruge, D.

1997-07-01

This paper is devoted to new numerical methods developed for both one and three dimensional two-phase flow calculations. These methods are finite volume numerical methods and are based on the use of Approximate Riemann Solvers concepts to define convective fluxes versus mean cell quantities. The first part of the paper presents the numerical method for a one dimensional hyperbolic two-fluid model including differential terms as added mass and interface pressure. This numerical solution scheme makes use of the Riemann problem solution to define backward and forward differencing to approximate spatial derivatives. The construction of this approximate Riemann solver uses anmore » extension of Roe`s method that has been successfully used to solve gas dynamic equations. As far as the two-fluid model is hyperbolic, this numerical method seems very efficient for the numerical solution of two-phase flow problems. The scheme was applied both to shock tube problems and to standard tests for two-fluid computer codes. The second part describes the numerical method in the three dimensional case. The authors discuss also some improvements performed to obtain a fully implicit solution method that provides fast running steady state calculations. Such a scheme is not implemented in a thermal-hydraulic computer code devoted to 3-D steady-state and transient computations. Some results obtained for Pressurised Water Reactors concerning upper plenum calculations and a steady state flow in the core with rod bow effect evaluation are presented. In practice these new numerical methods have proved to be stable on non staggered grids and capable of generating accurate non oscillating solutions for two-phase flow calculations.« less

Shoreline dynamics of the active Yellow River delta since the implementation of Water-Sediment Regulation Scheme: A remote-sensing and statistics-based approach

NASA Astrophysics Data System (ADS)

Fan, Yaoshen; Chen, Shenliang; Zhao, Bo; Pan, Shunqi; Jiang, Chao; Ji, Hongyu

2018-01-01

The Active Yellow River (Huanghe) Delta (AYRD) is a complex landform in which rapid deposition takes place due to its geologic formation and evolution. Continuous monitoring of shoreline dynamics at high-temporal frequency is crucial for understanding the processes and the driving factors behind this rapidly changing coast. Great efforts have been devoted to map the changing shoreline of the Yellow River delta and explain such changes through remote sensing data. However, the temporal frequency of shoreline in the obtained datasets are generally not fine enough to reflect the detailed or subtly variable processes of shoreline retreat and advance. To overcome these limitations, we continuously monitored the dynamics of this shoreline using time series of Landsat data based on tidal-level calibration model and orthogonal-transect method. The Abrupt Change Value (ACV) results indicated that the retreat-advance patterns had a significant impact regardless of season or year. The Water-Sediment Regulation Scheme (WSRS) plays a dominant role in delivering river sediment discharge to the sea and has an impact on the annual average maximum ACV, especially at the mouth of the river. The positive relationship among the average ACV, runoff and sediment load are relatively obvious; however, we found that the Relative Exposure Index (REI) that measures wave energy was able to explain only approximately 20% of the variation in the data. Based on the abrupt change at the shoreline of the AYRD, river flow and time, we developed a binary regression model to calculate the critical sediment load and water discharge for maintaining the equilibrium of the active delta from 2002 to 2015. These values were approximately 0.48 × 108 t/yr and 144.37 × 108 m3/yr. If the current water and sediment proportions released from the Xiaolangdi Reservoir during the WSRS remain stable, the erosion-accretion patterns of the active delta will shift from rapid accretion to a dynamic balance.

On the convergence of difference approximations to scalar conservation laws

NASA Technical Reports Server (NTRS)

Osher, S.; Tadmor, E.

1985-01-01

A unified treatment of explicit in time, two level, second order resolution, total variation diminishing, approximations to scalar conservation laws are presented. The schemes are assumed only to have conservation form and incremental form. A modified flux and a viscosity coefficient are introduced and results in terms of the latter are obtained. The existence of a cell entropy inequality is discussed and such an equality for all entropies is shown to imply that the scheme is an E scheme on monotone (actually more general) data, hence at most only first order accurate in general. Convergence for total variation diminishing-second order resolution schemes approximating convex or concave conservation laws is shown by enforcing a single discrete entropy inequality.

An efficient method for quantum transport simulations in the time domain

NASA Astrophysics Data System (ADS)

Wang, Y.; Yam, C.-Y.; Frauenheim, Th.; Chen, G. H.; Niehaus, T. A.

2011-11-01

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets.

Composite Intelligent Learning Control of Strict-Feedback Systems With Disturbance.

PubMed

Xu, Bin; Sun, Fuchun

2018-02-01

This paper addresses the dynamic surface control of uncertain nonlinear systems on the basis of composite intelligent learning and disturbance observer in presence of unknown system nonlinearity and time-varying disturbance. The serial-parallel estimation model with intelligent approximation and disturbance estimation is built to obtain the prediction error and in this way the composite law for weights updating is constructed. The nonlinear disturbance observer is developed using intelligent approximation information while the disturbance estimation is guaranteed to converge to a bounded compact set. The highlight is that different from previous work directly toward asymptotic stability, the transparency of the intelligent approximation and disturbance estimation is included in the control scheme. The uniformly ultimate boundedness stability is analyzed via Lyapunov method. Through simulation verification, the composite intelligent learning with disturbance observer can efficiently estimate the effect caused by system nonlinearity and disturbance while the proposed approach obtains better performance with higher accuracy.

Coriolis-coupled wave packet dynamics of H + HLi reaction.

PubMed

Padmanaban, R; Mahapatra, S

2006-05-11

We investigated the effect of Coriolis coupling (CC) on the initial state-selected dynamics of H+HLi reaction by a time-dependent wave packet (WP) approach. Exact quantum scattering calculations were obtained by a WP propagation method based on the Chebyshev polynomial scheme and ab initio potential energy surface of the reacting system. Partial wave contributions up to the total angular momentum J=30 were found to be necessary for the scattering of HLi in its vibrational and rotational ground state up to a collision energy approximately 0.75 eV. For each J value, the projection quantum number K was varied from 0 to min (J, K(max)), with K(max)=8 until J=20 and K(max)=4 for further higher J values. This is because further higher values of K do not have much effect on the dynamics and also because one wishes to maintain the large computational overhead for each calculation within the affordable limit. The initial state-selected integral reaction cross sections and thermal rate constants were calculated by summing up the contributions from all partial waves. These were compared with our previous results on the title system, obtained within the centrifugal sudden and J-shifting approximations, to demonstrate the impact of CC on the dynamics of this system.

On-the-fly ab initio semiclassical dynamics: Emission spectra of oligothiophenes

NASA Astrophysics Data System (ADS)

Wehrle, Marius; Sulc, Miroslav; Vanicek, Jiri

2014-03-01

We employ the thawed Gaussian approximation (TGA) [E. J. Heller, J. Chem. Phys. 62, 1544 (1975)] within an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of oligothiophenes up to five rings. OTF-AI-TGA is efficient enough to treat all vibrational degrees of freedom on an equal footing even in case of 5-oligothiophene (105 vibrational degrees of freedom), thus obviating the need for the crude global harmonic approximation, popular for large system. The experimental emission spectra have been almost perfectly reproduced. In order to provide a deeper insight into the associated physical and chemical processes, we present a systematic approach to assess the importance and to analyze the mutual coupling of individual vibrational degrees of freedom during the dynamics. This allows us to explain the changes in the vibrational line shapes of the oligothiophenes with increasing number of rings. Furthermore, we observe the dynamical interplay between quinoid and aromatic characters of individual rings in the oligothiophene chain during the dynamics and confirm that the quinoid character prevails in the center of the chain. This research was supported by the Swiss NSF Grant No. 200021_124936/1 and NCCR Molecular Ultrafast Science & Technology (MUST), and by the EPFL.

Use of corrected centrifugal sudden approximations for the calculation of effective cross sections. II. The N sub 2 --He system

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

Thachuk, M.; McCourt, F.R.W.

1991-09-15

A series of centrifugal sudden (CS) and infinite-order sudden (IOS) approximations together with their corrected versions, respectively, the corrected centrifugal sudden (CCS) and corrected infinite-order sudden (CIOS) approximations, originally introduced by McLenithan and Secrest (J. Chem. Phys. {bold 80}, 2480 (1987)), have been compared with the close-coupled (CC) method for the N{sub 2}--He interaction. This extends previous work using the H{sub 2}--He system (J. Chem. Phys. {bold 93}, 3931 (1990)) to an interaction which is more anisotropic and more classical in nature. A set of eleven energy dependent cross sections, including both relaxation and production types, has been calculated usingmore » the {ital LF}- and {ital LA}-labeling schemes for the CS approximation, as well as the {ital KI}-, {ital KF}-, {ital KA}-, and {ital KM}-labeling schemes for the IOS approximation. The latter scheme is defined as {ital KM}={ital K}=max({ital k}{sub {ital j}},{ital k}{sub {ital j}{sub {ital I}}}). Further, a number of temperature dependent cross sections formed from thermal averages of the above set have also been compared at 100 and 200 K. These comparisons have shown that the CS approximation produced accurate results for relaxation type cross sections regardless of the {ital L}-labeling scheme chosen, but inaccurate results for production type cross sections. Further, except for one particular cross section, the CCS approximation did not generally improve the accuracy of the CS results using either the {ital LF}- or {ital LA}-labeling schemes. The accuracy of the IOS results vary greatly between the cross sections with the most accurate values given by the {ital KM}-labeling scheme. The CIOS approximation generally increases the accuracy of the corresponding IOS results but does not completely eliminate the errors associated with them.« less

Binding stability of peptides on major histocompatibility complex class I proteins: role of entropy and dynamics.

PubMed

Gul, Ahmet; Erman, Burak

2018-01-16

Prediction of peptide binding on specific human leukocyte antigens (HLA) has long been studied with successful results. We herein describe the effects of entropy and dynamics by investigating the binding stabilities of 10 nanopeptides on various HLA Class I alleles using a theoretical model based on molecular dynamics simulations. The fluctuational entropies of the peptides are estimated over a temperature range of 310-460 K. The estimated entropies correlate well with experimental binding affinities of the peptides: peptides that have higher binding affinities have lower entropies compared to non-binders, which have significantly larger entropies. The computation of the entropies is based on a simple model that requires short molecular dynamics trajectories and allows for approximate but rapid determination. The paper draws attention to the long neglected dynamic aspects of peptide binding, and provides a fast computation scheme that allows for rapid scanning of large numbers of peptides on selected HLA antigens, which may be useful in defining the right peptides for personal immunotherapy.

Binding stability of peptides on major histocompatibility complex class I proteins: role of entropy and dynamics

NASA Astrophysics Data System (ADS)

Gul, Ahmet; Erman, Burak

2018-03-01

Prediction of peptide binding on specific human leukocyte antigens (HLA) has long been studied with successful results. We herein describe the effects of entropy and dynamics by investigating the binding stabilities of 10 nanopeptides on various HLA Class I alleles using a theoretical model based on molecular dynamics simulations. The fluctuational entropies of the peptides are estimated over a temperature range of 310-460 K. The estimated entropies correlate well with experimental binding affinities of the peptides: peptides that have higher binding affinities have lower entropies compared to non-binders, which have significantly larger entropies. The computation of the entropies is based on a simple model that requires short molecular dynamics trajectories and allows for approximate but rapid determination. The paper draws attention to the long neglected dynamic aspects of peptide binding, and provides a fast computation scheme that allows for rapid scanning of large numbers of peptides on selected HLA antigens, which may be useful in defining the right peptides for personal immunotherapy.

Predicting non-linear dynamics by stable local learning in a recurrent spiking neural network.

PubMed

Gilra, Aditya; Gerstner, Wulfram

2017-11-27

The brain needs to predict how the body reacts to motor commands, but how a network of spiking neurons can learn non-linear body dynamics using local, online and stable learning rules is unclear. Here, we present a supervised learning scheme for the feedforward and recurrent connections in a network of heterogeneous spiking neurons. The error in the output is fed back through fixed random connections with a negative gain, causing the network to follow the desired dynamics. The rule for Feedback-based Online Local Learning Of Weights (FOLLOW) is local in the sense that weight changes depend on the presynaptic activity and the error signal projected onto the postsynaptic neuron. We provide examples of learning linear, non-linear and chaotic dynamics, as well as the dynamics of a two-link arm. Under reasonable approximations, we show, using the Lyapunov method, that FOLLOW learning is uniformly stable, with the error going to zero asymptotically.

Predicting non-linear dynamics by stable local learning in a recurrent spiking neural network

PubMed Central

Gerstner, Wulfram

2017-01-01

The brain needs to predict how the body reacts to motor commands, but how a network of spiking neurons can learn non-linear body dynamics using local, online and stable learning rules is unclear. Here, we present a supervised learning scheme for the feedforward and recurrent connections in a network of heterogeneous spiking neurons. The error in the output is fed back through fixed random connections with a negative gain, causing the network to follow the desired dynamics. The rule for Feedback-based Online Local Learning Of Weights (FOLLOW) is local in the sense that weight changes depend on the presynaptic activity and the error signal projected onto the postsynaptic neuron. We provide examples of learning linear, non-linear and chaotic dynamics, as well as the dynamics of a two-link arm. Under reasonable approximations, we show, using the Lyapunov method, that FOLLOW learning is uniformly stable, with the error going to zero asymptotically. PMID:29173280

Dynamics of a modified Hindmarsh-Rose neural model with random perturbations: Moment analysis and firing activities

NASA Astrophysics Data System (ADS)

Mondal, Argha; Upadhyay, Ranjit Kumar

2017-11-01

In this paper, an attempt has been made to understand the activity of mean membrane voltage and subsidiary system variables with moment equations (i.e., mean, variance and covariance's) under noisy environment. We consider a biophysically plausible modified Hindmarsh-Rose (H-R) neural system injected by an applied current exhibiting spiking-bursting phenomenon. The effects of predominant parameters on the dynamical behavior of a modified H-R system are investigated. Numerically, it exhibits period-doubling, period halving bifurcation and chaos phenomena. Further, a nonlinear system has been analyzed for the first and second order moments with additive stochastic perturbations. It has been solved using fourth order Runge-Kutta method and noisy systems by Euler's scheme. It has been demonstrated that the firing properties of neurons to evoke an action potential in a certain parameter space of the large exact systems can be estimated using an approximated model. Strong stimulation can cause a change in increase or decrease of the firing patterns. Corresponding to a fixed set of parameter values, the firing behavior and dynamical differences of the collective variables of a large, exact and approximated systems are investigated.

Effective equilibrium states in the colored-noise model for active matter I. Pairwise forces in the Fox and unified colored noise approximations

NASA Astrophysics Data System (ADS)

Wittmann, René; Maggi, C.; Sharma, A.; Scacchi, A.; Brader, J. M.; Marini Bettolo Marconi, U.

2017-11-01

The equations of motion of active systems can be modeled in terms of Ornstein-Uhlenbeck processes (OUPs) with appropriate correlators. For further theoretical studies, these should be approximated to yield a Markovian picture for the dynamics and a simplified steady-state condition. We perform a comparative study of the unified colored noise approximation (UCNA) and the approximation scheme by Fox recently employed within this context. We review the approximations necessary to define effective interaction potentials in the low-density limit and study the conditions for which these represent the behavior observed in two-body simulations for the OUPs model and active Brownian particles. The demonstrated limitations of the theory for potentials with a negative slope or curvature can be qualitatively corrected by a new empirical modification. In general, we find that in the presence of translational white noise the Fox approach is more accurate. Finally, we examine an alternative way to define a force-balance condition in the limit of small activity.

Variationally consistent approximation scheme for charge transfer

NASA Technical Reports Server (NTRS)

Halpern, A. M.

1978-01-01

The author has developed a technique for testing various charge-transfer approximation schemes for consistency with the requirements of the Kohn variational principle for the amplitude to guarantee that the amplitude is correct to second order in the scattering wave functions. Applied to Born-type approximations for charge transfer it allows the selection of particular groups of first-, second-, and higher-Born-type terms that obey the consistency requirement, and hence yield more reliable approximation to the amplitude.

Numerical Schemes for the Hamilton-Jacobi and Level Set Equations on Triangulated Domains

NASA Technical Reports Server (NTRS)

Barth, Timothy J.; Sethian, James A.

1997-01-01

Borrowing from techniques developed for conservation law equations, numerical schemes which discretize the Hamilton-Jacobi (H-J), level set, and Eikonal equations on triangulated domains are presented. The first scheme is a provably monotone discretization for certain forms of the H-J equations. Unfortunately, the basic scheme lacks proper Lipschitz continuity of the numerical Hamiltonian. By employing a virtual edge flipping technique, Lipschitz continuity of the numerical flux is restored on acute triangulations. Next, schemes are introduced and developed based on the weaker concept of positive coefficient approximations for homogeneous Hamiltonians. These schemes possess a discrete maximum principle on arbitrary triangulations and naturally exhibit proper Lipschitz continuity of the numerical Hamiltonian. Finally, a class of Petrov-Galerkin approximations are considered. These schemes are stabilized via a least-squares bilinear form. The Petrov-Galerkin schemes do not possess a discrete maximum principle but generalize to high order accuracy.

Fast engineering optimization: A novel highly effective control parameterization approach for industrial dynamic processes.

PubMed

Liu, Ping; Li, Guodong; Liu, Xinggao

2015-09-01

Control vector parameterization (CVP) is an important approach of the engineering optimization for the industrial dynamic processes. However, its major defect, the low optimization efficiency caused by calculating the relevant differential equations in the generated nonlinear programming (NLP) problem repeatedly, limits its wide application in the engineering optimization for the industrial dynamic processes. A novel highly effective control parameterization approach, fast-CVP, is first proposed to improve the optimization efficiency for industrial dynamic processes, where the costate gradient formulae is employed and a fast approximate scheme is presented to solve the differential equations in dynamic process simulation. Three well-known engineering optimization benchmark problems of the industrial dynamic processes are demonstrated as illustration. The research results show that the proposed fast approach achieves a fine performance that at least 90% of the computation time can be saved in contrast to the traditional CVP method, which reveals the effectiveness of the proposed fast engineering optimization approach for the industrial dynamic processes. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

PubMed

Nagata, Yuki

2010-02-01

A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

Simulation of heart rate variability model in a network

NASA Astrophysics Data System (ADS)

Cascaval, Radu C.; D'Apice, Ciro; D'Arienzo, Maria Pia

2017-07-01

We consider a 1-D model for the simulation of the blood flow in the cardiovascular system. As inflow condition we consider a model for the aortic valve. The opening and closing of the valve is dynamically determined by the pressure difference between the left ventricular and aortic pressures. At the outflow we impose a peripheral resistance model. To approximate the solution we use a numerical scheme based on the discontinuous Galerkin method. We also considering a variation in heart rate and terminal reflection coefficient due to monitoring of the pressure in the network.

A comparison of two central difference schemes for solving the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Maksymiuk, C. M.; Swanson, R. C.; Pulliam, T. H.

1990-01-01

Five viscous transonic airfoil cases were computed by two significantly different computational fluid dynamics codes: An explicit finite-volume algorithm with multigrid, and an implicit finite-difference approximate-factorization method with Eigenvector diagonalization. Both methods are described in detail, and their performance on the test cases is compared. The codes utilized the same grids, turbulence model, and computer to provide the truest test of the algorithms. The two approaches produce very similar results, which, for attached flows, also agree well with experimental results; however, the explicit code is considerably faster.

A numerical study of the 2- and 3-dimensional unsteady Navier-Stokes equations in velocity-vorticity variables using compact difference schemes

NASA Technical Reports Server (NTRS)

Gatski, T. B.; Grosch, C. E.

1984-01-01

A compact finite-difference approximation to the unsteady Navier-Stokes equations in velocity-vorticity variables is used to numerically simulate a number of flows. These include two-dimensional laminar flow of a vortex evolving over a flat plate with an embedded cavity, the unsteady flow over an elliptic cylinder, and aspects of the transient dynamics of the flow over a rearward facing step. The methodology required to extend the two-dimensional formulation to three-dimensions is presented.

Radiation pressure driving of a dusty atmosphere

NASA Astrophysics Data System (ADS)

Tsang, Benny T.-H.; Milosavljević, Miloš

2015-10-01

Radiation pressure can be dynamically important in star-forming environments such as ultra-luminous infrared and submillimetre galaxies. Whether and how radiation drives turbulence and bulk outflows in star formation sites is still unclear. The uncertainty in part reflects the limitations of direct numerical schemes that are currently used to simulate radiation transfer and radiation-gas coupling. An idealized setup in which radiation is introduced at the base of a dusty atmosphere in a gravitational field has recently become the standard test for radiation-hydrodynamics methods in the context of star formation. To a series of treatments featuring the flux-limited diffusion approximation as well as a short-characteristics tracing and M1 closure for the variable Eddington tensor approximation, we here add another treatment that is based on the implicit Monte Carlo radiation transfer scheme. Consistent with all previous treatments, the atmosphere undergoes Rayleigh-Taylor instability and readjusts to a near-Eddington-limited state. We detect late-time net acceleration in which the turbulent velocity dispersion matches that reported previously with the short-characteristics-based radiation transport closure, the most accurate of the three preceding treatments. Our technical result demonstrates the importance of accurate radiation transfer in simulations of radiative feedback.

Nonequilibrium Fluctuations and Enhanced Diffusion of a Driven Particle in a Dense Environment

NASA Astrophysics Data System (ADS)

Illien, Pierre; Bénichou, Olivier; Oshanin, Gleb; Sarracino, Alessandro; Voituriez, Raphaël

2018-05-01

We study the diffusion of a tracer particle driven out of equilibrium by an external force and traveling in a dense environment of arbitrary density. The system evolves on a discrete lattice and its stochastic dynamics is described by a master equation. Relying on a decoupling approximation that goes beyond the naive mean-field treatment of the problem, we calculate the fluctuations of the position of the tracer around its mean value on a lattice of arbitrary dimension, and with different boundary conditions. We reveal intrinsically nonequilibrium effects, such as enhanced diffusivity of the tracer induced by both the crowding interactions and the external driving. We finally consider the high-density and low-density limits of the model and show that our approximation scheme becomes exact in these limits.

Robust inertia-free attitude takeover control of postcapture combined spacecraft with guaranteed prescribed performance.

PubMed

Luo, Jianjun; Wei, Caisheng; Dai, Honghua; Yin, Zeyang; Wei, Xing; Yuan, Jianping

2018-03-01

In this paper, a robust inertia-free attitude takeover control scheme with guaranteed prescribed performance is investigated for postcapture combined spacecraft with consideration of unmeasurable states, unknown inertial property and external disturbance torque. Firstly, to estimate the unavailable angular velocity of combination accurately, a novel finite-time-convergent tracking differentiator is developed with a quite computationally achievable structure free from the unknown nonlinear dynamics of combined spacecraft. Then, a robust inertia-free prescribed performance control scheme is proposed, wherein, the transient and steady-state performance of combined spacecraft is first quantitatively studied by stabilizing the filtered attitude tracking errors. Compared with the existing works, the prominent advantage is that no parameter identifications and no neural or fuzzy nonlinear approximations are needed, which decreases the complexity of robust controller design dramatically. Moreover, the prescribed performance of combined spacecraft is guaranteed a priori without resorting to repeated regulations of the controller parameters. Finally, four illustrative examples are employed to validate the effectiveness of the proposed control scheme and tracking differentiator. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Optically pumped quantum magnetometer with combined advantages of M X and M Z devices

NASA Astrophysics Data System (ADS)

Vershovskii, A. K.; Dmitriev, S. P.; Pazgalev, A. S.

2013-10-01

A scheme of the magnetometer that simultaneously employs M X and M R magnetic resonance signals with the latter signal related to the radial component of the rotating atomic magnetic moment is proposed and tested. With respect to the shape, dynamic characteristics, and metrological parameters, the M R signal is similar to the M X signal that is widely used in magnetometry but the former signal can be detected simultaneously with the M X signal using a common radio optical scheme. The proposed device represents a fast M X magnetometer with the phase in the feedback loop that is controlled by a slow precise M R magnetometer implemented using the same atoms. The device that can be based on a conventional M X sensor simultaneously exhibits a relatively short response time (τ ≤ 0.1 s) and the accuracy that is approximately equal to the resolution of the quantum M X discriminator at times of 10-100 s. The scheme is experimentally tested, and the statistic estimate of reproducibility is (1.2 ± 1.1) pT.

Detection of antipersonnel (AP) mines using mechatronics approach

NASA Astrophysics Data System (ADS)

Shahri, Ali M.; Naghdy, Fazel

1998-09-01

At present there are approximately 110 million land-mines scattered around the world in 64 countries. The clearance of these mines takes place manually. Unfortunately, on average for every 5000 mines cleared one mine clearer is killed. A Mine Detector Arm (MDA) using mechatronics approach is under development in this work. The robot arm imitates manual hand- prodding technique for mine detection. It inserts a bayonet into the soil and models the dynamics of the manipulator and environment parameters, such as stiffness variation in the soil to control the impact caused by contacting a stiff object. An explicit impact control scheme is applied as the main control scheme, while two different intelligent control methods are designed to deal with uncertainties and varying environmental parameters. Firstly, a neuro-fuzzy adaptive gain controller (NFAGC) is designed to adapt the force gain control according to the estimated environment stiffness. Then, an adaptive neuro-fuzzy plus PID controller is employed to switch from a conventional PID controller to neuro-fuzzy impact control (NFIC), when an impact is detected. The developed control schemes are validated through computer simulation and experimental work.

On the dynamics of some grid adaption schemes

NASA Technical Reports Server (NTRS)

Sweby, Peter K.; Yee, Helen C.

1994-01-01

The dynamics of a one-parameter family of mesh equidistribution schemes coupled with finite difference discretisations of linear and nonlinear convection-diffusion model equations is studied numerically. It is shown that, when time marched to steady state, the grid adaption not only influences the stability and convergence rate of the overall scheme, but can also introduce spurious dynamics to the numerical solution procedure.

Time-stable boundary conditions for finite-difference schemes solving hyperbolic systems: Methodology and application to high-order compact schemes

NASA Technical Reports Server (NTRS)

Carpenter, Mark H.; Gottlieb, David; Abarbanel, Saul

1993-01-01

We present a systematic method for constructing boundary conditions (numerical and physical) of the required accuracy, for compact (Pade-like) high-order finite-difference schemes for hyperbolic systems. First, a roper summation-by-parts formula is found for the approximate derivative. A 'simultaneous approximation term' (SAT) is then introduced to treat the boundary conditions. This procedure leads to time-stable schemes even in the system case. An explicit construction of the fourth-order compact case is given. Numerical studies are presented to verify the efficacy of the approach.

An approximate Kalman filter for ocean data assimilation: An example with an idealized Gulf Stream model

NASA Technical Reports Server (NTRS)

Fukumori, Ichiro; Malanotte-Rizzoli, Paola

1995-01-01

A practical method of data assimilation for use with large, nonlinear, ocean general circulation models is explored. A Kalman filter based on approximation of the state error covariance matrix is presented, employing a reduction of the effective model dimension, the error's asymptotic steady state limit, and a time-invariant linearization of the dynamic model for the error integration. The approximations lead to dramatic computational savings in applying estimation theory to large complex systems. We examine the utility of the approximate filter in assimilating different measurement types using a twin experiment of an idealized Gulf Stream. A nonlinear primitive equation model of an unstable east-west jet is studied with a state dimension exceeding 170,000 elements. Assimilation of various pseudomeasurements are examined, including velocity, density, and volume transport at localized arrays and realistic distributions of satellite altimetry and acoustic tomography observations. Results are compared in terms of their effects on the accuracies of the estimation. The approximate filter is shown to outperform an empirical nudging scheme used in a previous study. The examples demonstrate that useful approximate estimation errors can be computed in a practical manner for general circulation models.

An approximate Kalman filter for ocean data assimilation: An example with an idealized Gulf Stream model

NASA Astrophysics Data System (ADS)

Fukumori, Ichiro; Malanotte-Rizzoli, Paola

1995-04-01

A practical method of data assimilation for use with large, nonlinear, ocean general circulation models is explored. A Kaiman filter based on approximations of the state error covariance matrix is presented, employing a reduction of the effective model dimension, the error's asymptotic steady state limit, and a time-invariant linearization of the dynamic model for the error integration. The approximations lead to dramatic computational savings in applying estimation theory to large complex systems. We examine the utility of the approximate filter in assimilating different measurement types using a twin experiment of an idealized Gulf Stream. A nonlinear primitive equation model of an unstable east-west jet is studied with a state dimension exceeding 170,000 elements. Assimilation of various pseudomeasurements are examined, including velocity, density, and volume transport at localized arrays and realistic distributions of satellite altimetry and acoustic tomography observations. Results are compared in terms of their effects on the accuracies of the estimation. The approximate filter is shown to outperform an empirical nudging scheme used in a previous study. The examples demonstrate that useful approximate estimation errors can be computed in a practical manner for general circulation models.

An adaptive actuator failure compensation scheme for two linked 2WD mobile robots

NASA Astrophysics Data System (ADS)

Ma, Yajie; Al-Dujaili, Ayad; Cocquempot, Vincent; El Badaoui El Najjar, Maan

2017-01-01

This paper develops a new adaptive compensation control scheme for two linked mobile robots with actuator failurs. A configuration with two linked two-wheel drive (2WD) mobile robots is proposed, and the modelling of its kinematics and dynamics are given. An adaptive failure compensation scheme is developed to compensate actuator failures, consisting of a kinematic controller and a multi-design integration based dynamic controller. The kinematic controller is a virtual one, and based on which, multiple adaptive dynamic control signals are designed which covers all possible failure cases. By combing these dynamic control signals, the dynamic controller is designed, which ensures system stability and asymptotic tracking properties. Simulation results verify the effectiveness of the proposed adaptive failure compensation scheme.

The effectiveness of Hong Kong's Construction Waste Disposal Charging Scheme.

PubMed

Hao, Jane L; Hills, Martin J; Tam, Vivian W Y

2008-12-01

The Hong Kong Government introduced the Construction Waste Disposal Charging Scheme in December 2005 to ensure that disposal of construction and demolition (C&D) waste is properly priced to reduce such waste. The charging scheme is not only intended to provide an economic incentive for contractors and developers to reduce waste but also to encourage reuse and recycling of waste material thereby slowing down the depletion of limited landfill and public filling capacities. This paper examines the effectiveness of the charging scheme 1 year after implementation. A survey was conducted at Tseung Kwan O Area 137 and Tuen Mun Area 38, and daily C&D waste records were collected from landfills and public filling facilities between January 2006 and December 2006. The results of the survey show that waste has been reduced by approximately 60% in landfills, by approximately 23% in public fills, and by approximately 65% in total waste between 2005 and 2006. Suggestions for improving the scheme are provided.

Chaos control of the brushless direct current motor using adaptive dynamic surface control based on neural network with the minimum weights.

PubMed

Luo, Shaohua; Wu, Songli; Gao, Ruizhen

2015-07-01

This paper investigates chaos control for the brushless DC motor (BLDCM) system by adaptive dynamic surface approach based on neural network with the minimum weights. The BLDCM system contains parameter perturbation, chaotic behavior, and uncertainty. With the help of radial basis function (RBF) neural network to approximate the unknown nonlinear functions, the adaptive law is established to overcome uncertainty of the control gain. By introducing the RBF neural network and adaptive technology into the dynamic surface control design, a robust chaos control scheme is developed. It is proved that the proposed control approach can guarantee that all signals in the closed-loop system are globally uniformly bounded, and the tracking error converges to a small neighborhood of the origin. Simulation results are provided to show that the proposed approach works well in suppressing chaos and parameter perturbation.

Chaos control of the brushless direct current motor using adaptive dynamic surface control based on neural network with the minimum weights

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

Luo, Shaohua; Department of Mechanical Engineering, Chongqing Aerospace Polytechnic, Chongqing, 400021; Wu, Songli

2015-07-15

This paper investigates chaos control for the brushless DC motor (BLDCM) system by adaptive dynamic surface approach based on neural network with the minimum weights. The BLDCM system contains parameter perturbation, chaotic behavior, and uncertainty. With the help of radial basis function (RBF) neural network to approximate the unknown nonlinear functions, the adaptive law is established to overcome uncertainty of the control gain. By introducing the RBF neural network and adaptive technology into the dynamic surface control design, a robust chaos control scheme is developed. It is proved that the proposed control approach can guarantee that all signals in themore » closed-loop system are globally uniformly bounded, and the tracking error converges to a small neighborhood of the origin. Simulation results are provided to show that the proposed approach works well in suppressing chaos and parameter perturbation.« less

Performance tradeoffs in static and dynamic load balancing strategies

NASA Technical Reports Server (NTRS)

Iqbal, M. A.; Saltz, J. H.; Bokhart, S. H.

1986-01-01

The problem of uniformly distributing the load of a parallel program over a multiprocessor system was considered. A program was analyzed whose structure permits the computation of the optimal static solution. Then four strategies for load balancing were described and their performance compared. The strategies are: (1) the optimal static assignment algorithm which is guaranteed to yield the best static solution, (2) the static binary dissection method which is very fast but sub-optimal, (3) the greedy algorithm, a static fully polynomial time approximation scheme, which estimates the optimal solution to arbitrary accuracy, and (4) the predictive dynamic load balancing heuristic which uses information on the precedence relationships within the program and outperforms any of the static methods. It is also shown that the overhead incurred by the dynamic heuristic is reduced considerably if it is started off with a static assignment provided by either of the other three strategies.

Numerical viscosity and the entropy condition for conservative difference schemes

NASA Technical Reports Server (NTRS)

Tadmor, E.

1983-01-01

Consider a scalar, nonlinear conservative difference scheme satisfying the entropy condition. It is shown that difference schemes containing more numerical viscosity will necessarily converge to the unique, physically relevant weak solution of the approximated conservation equation. In particular, entropy satisfying convergence follows for E schemes - those containing more numerical viscosity than Godunov's scheme.

Indirect adaptive fuzzy fault-tolerant tracking control for MIMO nonlinear systems with actuator and sensor failures.

PubMed

Bounemeur, Abdelhamid; Chemachema, Mohamed; Essounbouli, Najib

2018-05-10

In this paper, an active fuzzy fault tolerant tracking control (AFFTTC) scheme is developed for a class of multi-input multi-output (MIMO) unknown nonlinear systems in the presence of unknown actuator faults, sensor failures and external disturbance. The developed control scheme deals with four kinds of faults for both sensors and actuators. The bias, drift, and loss of accuracy additive faults are considered along with the loss of effectiveness multiplicative fault. A fuzzy adaptive controller based on back-stepping design is developed to deal with actuator failures and unknown system dynamics. However, an additional robust control term is added to deal with sensor faults, approximation errors, and external disturbances. Lyapunov theory is used to prove the stability of the closed loop system. Numerical simulations on a quadrotor are presented to show the effectiveness of the proposed approach. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics

PubMed Central

Kreula, J. M.; Clark, S. R.; Jaksch, D.

2016-01-01

We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements non-equilibrium dynamical mean field theory (DMFT) and uses a digital quantum simulator to solve a quantum impurity problem whose parameters are iterated to self-consistency via a classically computed feedback loop where quantum gate errors can be partly accounted for. We analyse the performance of the scheme in an example case. PMID:27609673

Young's moduli of carbon materials investigated by various classical molecular dynamics schemes

NASA Astrophysics Data System (ADS)

Gayk, Florian; Ehrens, Julian; Heitmann, Tjark; Vorndamme, Patrick; Mrugalla, Andreas; Schnack, Jürgen

2018-05-01

For many applications classical carbon potentials together with classical molecular dynamics are employed to calculate structures and physical properties of such carbon-based materials where quantum mechanical methods fail either due to the excessive size, irregular structure or long-time dynamics. Although such potentials, as for instance implemented in LAMMPS, yield reasonably accurate bond lengths and angles for several carbon materials such as graphene, it is not clear how accurate they are in terms of mechanical properties such as for instance Young's moduli. We performed large-scale classical molecular dynamics investigations of three carbon-based materials using the various potentials implemented in LAMMPS as well as the EDIP potential of Marks. We show how the Young's moduli vary with classical potentials and compare to experimental results. Since classical descriptions of carbon are bound to be approximations it is not astonishing that different realizations yield differing results. One should therefore carefully check for which observables a certain potential is suited. Our aim is to contribute to such a clarification.

Efficient and stable exponential time differencing Runge-Kutta methods for phase field elastic bending energy models

NASA Astrophysics Data System (ADS)

Wang, Xiaoqiang; Ju, Lili; Du, Qiang

2016-07-01

The Willmore flow formulated by phase field dynamics based on the elastic bending energy model has been widely used to describe the shape transformation of biological lipid vesicles. In this paper, we develop and investigate some efficient and stable numerical methods for simulating the unconstrained phase field Willmore dynamics and the phase field Willmore dynamics with fixed volume and surface area constraints. The proposed methods can be high-order accurate and are completely explicit in nature, by combining exponential time differencing Runge-Kutta approximations for time integration with spectral discretizations for spatial operators on regular meshes. We also incorporate novel linear operator splitting techniques into the numerical schemes to improve the discrete energy stability. In order to avoid extra numerical instability brought by use of large penalty parameters in solving the constrained phase field Willmore dynamics problem, a modified augmented Lagrange multiplier approach is proposed and adopted. Various numerical experiments are performed to demonstrate accuracy and stability of the proposed methods.

A purely Lagrangian method for computing linearly-perturbed flows in spherical geometry

NASA Astrophysics Data System (ADS)

Jaouen, Stéphane

2007-07-01

In many physical applications, one wishes to control the development of multi-dimensional instabilities around a one-dimensional (1D) complex flow. For predicting the growth rates of these perturbations, a general numerical approach is viable which consists in solving simultaneously the one-dimensional equations and their linearized form for three-dimensional perturbations. In Clarisse et al. [J.-M. Clarisse, S. Jaouen, P.-A. Raviart, A Godunov-type method in Lagrangian coordinates for computing linearly-perturbed planar-symmetric flows of gas dynamics, J. Comp. Phys. 198 (2004) 80-105], a class of Godunov-type schemes for planar-symmetric flows of gas dynamics has been proposed. Pursuing this effort, we extend these results to spherically symmetric flows. A new method to derive the Lagrangian perturbation equations, based on the canonical form of systems of conservation laws with zero entropy flux [B. Després, Lagrangian systems of conservation laws. Invariance properties of Lagrangian systems of conservation laws, approximate Riemann solvers and the entropy condition, Numer. Math. 89 (2001) 99-134; B. Després, C. Mazeran, Lagrangian gas dynamics in two dimensions and Lagrangian systems, Arch. Rational Mech. Anal. 178 (2005) 327-372] is also described. It leads to many advantages. First of all, many physical problems we are interested in enter this formalism (gas dynamics, two-temperature plasma equations, ideal magnetohydrodynamics, etc.) whatever is the geometry. Secondly, a class of numerical entropic schemes is available for the basic flow [11]. Last, linearizing and devising numerical schemes for the perturbed flow is straightforward. The numerical capabilities of these methods are illustrated on three test cases of increasing difficulties and we show that - due to its simplicity and its low computational cost - the Linear Perturbations Code (LPC) is a powerful tool to understand and predict the development of hydrodynamic instabilities in the linear regime.

Adaptive dynamic programming for discrete-time linear quadratic regulation based on multirate generalised policy iteration

NASA Astrophysics Data System (ADS)

Chun, Tae Yoon; Lee, Jae Young; Park, Jin Bae; Choi, Yoon Ho

2018-06-01

In this paper, we propose two multirate generalised policy iteration (GPI) algorithms applied to discrete-time linear quadratic regulation problems. The proposed algorithms are extensions of the existing GPI algorithm that consists of the approximate policy evaluation and policy improvement steps. The two proposed schemes, named heuristic dynamic programming (HDP) and dual HDP (DHP), based on multirate GPI, use multi-step estimation (M-step Bellman equation) at the approximate policy evaluation step for estimating the value function and its gradient called costate, respectively. Then, we show that these two methods with the same update horizon can be considered equivalent in the iteration domain. Furthermore, monotonically increasing and decreasing convergences, so called value iteration (VI)-mode and policy iteration (PI)-mode convergences, are proved to hold for the proposed multirate GPIs. Further, general convergence properties in terms of eigenvalues are also studied. The data-driven online implementation methods for the proposed HDP and DHP are demonstrated and finally, we present the results of numerical simulations performed to verify the effectiveness of the proposed methods.

Based on interval type-2 fuzzy-neural network direct adaptive sliding mode control for SISO nonlinear systems

NASA Astrophysics Data System (ADS)

Lin, Tsung-Chih

2010-12-01

In this paper, a novel direct adaptive interval type-2 fuzzy-neural tracking control equipped with sliding mode and Lyapunov synthesis approach is proposed to handle the training data corrupted by noise or rule uncertainties for nonlinear SISO nonlinear systems involving external disturbances. By employing adaptive fuzzy-neural control theory, the update laws will be derived for approximating the uncertain nonlinear dynamical system. In the meantime, the sliding mode control method and the Lyapunov stability criterion are incorporated into the adaptive fuzzy-neural control scheme such that the derived controller is robust with respect to unmodeled dynamics, external disturbance and approximation errors. In comparison with conventional methods, the advocated approach not only guarantees closed-loop stability but also the output tracking error of the overall system will converge to zero asymptotically without prior knowledge on the upper bound of the lumped uncertainty. Furthermore, chattering effect of the control input will be substantially reduced by the proposed technique. To illustrate the performance of the proposed method, finally simulation example will be given.

A real-time approximate optimal guidance law for flight in a plane

NASA Technical Reports Server (NTRS)

Feeley, Timothy S.; Speyer, Jason L.

1990-01-01

A real-time guidance scheme is presented for the problem of maximizing the payload into orbit subject to the equations of motion of a rocket over a nonrotating spherical earth. The flight is constrained to a path in the equatorial plane while reaching an orbital altitude at orbital injection speeds. The dynamics of the problem can be separated into primary and perturbation effects by a small parameter, epsilon, which is the ratio of the atmospheric scale height to the radius of the earth. The Hamilton-Jacobi-Bellman or dynamic programming equation is expanded in an asymptotic series where the zeroth-order term (epsilon = 0) can be obtained in closed form. The neglected perturbation terms are included in the higher-order terms of the expansion, which are determined from the solution of first-order linear partial differential equations requiring only integrations which are quadratures. The quadratures can be performed rapidly with emerging computer capability, so that real-time approximate optimization can be used to construct the launch guidance law. The application of this technique to flight in three-dimensions is made apparent from the solution presented.

Interpretation of ES, CS, and IOS approximations within a translational--internal coupling scheme. I. Atom--diatom collisions

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

Coombe, D.A.; Snider, R.F.

1979-12-01

Rotational invariance is applied to the description of atom--diatom collisions in a translational--internal coupling scheme, to obtain energy sudden (ES), centrifugal sudden (CS), and infinite order sudden (IOS) approximations to the reduced scattering S matrix S (j-barlambda-bar;L;jlambda). The method of presentation emphasizes that the translational--internal coupling scheme is actually the more natural description of collision processes in which one or more directions are assumed to be conserved.

Semiclassical approximation of the Wheeler-DeWitt equation: arbitrary orders and the question of unitarity

NASA Astrophysics Data System (ADS)

Kiefer, Claus; Wichmann, David

2018-06-01

We extend the Born-Oppenheimer type of approximation scheme for the Wheeler-DeWitt equation of canonical quantum gravity to arbitrary orders in the inverse Planck mass squared. We discuss in detail the origin of unitarity violation in this scheme and show that unitarity can be restored by an appropriate modification which requires back reaction from matter onto the gravitational sector. In our analysis, we heavily rely on the gauge aspects of the standard Born-Oppenheimer scheme in molecular physics.

Update schemes of multi-velocity floor field cellular automaton for pedestrian dynamics

NASA Astrophysics Data System (ADS)

Luo, Lin; Fu, Zhijian; Cheng, Han; Yang, Lizhong

2018-02-01

Modeling pedestrian movement is an interesting problem both in statistical physics and in computational physics. Update schemes of cellular automaton (CA) models for pedestrian dynamics govern the schedule of pedestrian movement. Usually, different update schemes make the models behave in different ways, which should be carefully recalibrated. Thus, in this paper, we investigated the influence of four different update schemes, namely parallel/synchronous scheme, random scheme, order-sequential scheme and shuffled scheme, on pedestrian dynamics. The multi-velocity floor field cellular automaton (FFCA) considering the changes of pedestrians' moving properties along walking paths and heterogeneity of pedestrians' walking abilities was used. As for parallel scheme only, the collisions detection and resolution should be considered, resulting in a great difference from any other update schemes. For pedestrian evacuation, the evacuation time is enlarged, and the difference in pedestrians' walking abilities is better reflected, under parallel scheme. In face of a bottleneck, for example a exit, using a parallel scheme leads to a longer congestion period and a more dispersive density distribution. The exit flow and the space-time distribution of density and velocity have significant discrepancies under four different update schemes when we simulate pedestrian flow with high desired velocity. Update schemes may have no influence on pedestrians in simulation to create tendency to follow others, but sequential and shuffled update scheme may enhance the effect of pedestrians' familiarity with environments.

Variational methods for direct/inverse problems of atmospheric dynamics and chemistry

NASA Astrophysics Data System (ADS)

Penenko, Vladimir; Penenko, Alexey; Tsvetova, Elena

2013-04-01

We present a variational approach for solving direct and inverse problems of atmospheric hydrodynamics and chemistry. It is important that the accurate matching of numerical schemes has to be provided in the chain of objects: direct/adjoint problems - sensitivity relations - inverse problems, including assimilation of all available measurement data. To solve the problems we have developed a new enhanced set of cost-effective algorithms. The matched description of the multi-scale processes is provided by a specific choice of the variational principle functionals for the whole set of integrated models. Then all functionals of variational principle are approximated in space and time by splitting and decomposition methods. Such approach allows us to separately consider, for example, the space-time problems of atmospheric chemistry in the frames of decomposition schemes for the integral identity sum analogs of the variational principle at each time step and in each of 3D finite-volumes. To enhance the realization efficiency, the set of chemical reactions is divided on the subsets related to the operators of production and destruction. Then the idea of the Euler's integrating factors is applied in the frames of the local adjoint problem technique [1]-[3]. The analytical solutions of such adjoint problems play the role of integrating factors for differential equations describing atmospheric chemistry. With their help, the system of differential equations is transformed to the equivalent system of integral equations. As a result we avoid the construction and inversion of preconditioning operators containing the Jacobi matrixes which arise in traditional implicit schemes for ODE solution. This is the main advantage of our schemes. At the same time step but on the different stages of the "global" splitting scheme, the system of atmospheric dynamic equations is solved. For convection - diffusion equations for all state functions in the integrated models we have developed the monotone and stable discrete-analytical numerical schemes [1]-[3] conserving the positivity of the chemical substance concentrations and possessing the properties of energy and mass balance that are postulated in the general variational principle for integrated models. All algorithms for solution of transport, diffusion and transformation problems are direct (without iterations). The work is partially supported by the Programs No 4 of Presidium RAS and No 3 of Mathematical Department of RAS, by RFBR project 11-01-00187 and Integrating projects of SD RAS No 8 and 35. Our studies are in the line with the goals of COST Action ES1004. References Penenko V., Tsvetova E. Discrete-analytical methods for the implementation of variational principles in environmental applications// Journal of computational and applied mathematics, 2009, v. 226, 319-330. Penenko A.V. Discrete-analytic schemes for solving an inverse coefficient heat conduction problem in a layered medium with gradient methods// Numerical Analysis and Applications, 2012, V. 5, pp 326-341. V. Penenko, E. Tsvetova. Variational methods for constructing the monotone approximations for atmospheric chemistry models //Numerical Analysis and Applications, 2013 (in press).

Design and Analysis of a Dynamic Mobility Management Scheme for Wireless Mesh Network

PubMed Central

Roy, Sudipta

2013-01-01

Seamless mobility management of the mesh clients (MCs) in wireless mesh network (WMN) has drawn a lot of attention from the research community. A number of mobility management schemes such as mesh network with mobility management (MEMO), mesh mobility management (M3), and wireless mesh mobility management (WMM) have been proposed. The common problem with these schemes is that they impose uniform criteria on all the MCs for sending route update message irrespective of their distinct characteristics. This paper proposes a session-to-mobility ratio (SMR) based dynamic mobility management scheme for handling both internet and intranet traffic. To reduce the total communication cost, this scheme considers each MC's session and mobility characteristics by dynamically determining optimal threshold SMR value for each MC. A numerical analysis of the proposed scheme has been carried out. Comparison with other schemes shows that the proposed scheme outperforms MEMO, M3, and WMM with respect to total cost. PMID:24311982

Neural-Dynamic-Method-Based Dual-Arm CMG Scheme With Time-Varying Constraints Applied to Humanoid Robots.

PubMed

Zhang, Zhijun; Li, Zhijun; Zhang, Yunong; Luo, Yamei; Li, Yuanqing

2015-12-01

We propose a dual-arm cyclic-motion-generation (DACMG) scheme by a neural-dynamic method, which can remedy the joint-angle-drift phenomenon of a humanoid robot. In particular, according to a neural-dynamic design method, first, a cyclic-motion performance index is exploited and applied. This cyclic-motion performance index is then integrated into a quadratic programming (QP)-type scheme with time-varying constraints, called the time-varying-constrained DACMG (TVC-DACMG) scheme. The scheme includes the kinematic motion equations of two arms and the time-varying joint limits. The scheme can not only generate the cyclic motion of two arms for a humanoid robot but also control the arms to move to the desired position. In addition, the scheme considers the physical limit avoidance. To solve the QP problem, a recurrent neural network is presented and used to obtain the optimal solutions. Computer simulations and physical experiments demonstrate the effectiveness and the accuracy of such a TVC-DACMG scheme and the neural network solver.

Interpretation of ES, CS, and IOS approximations within a translational-internal coupling scheme. II. Application to atom--diatom kinetic cross sections

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

Coombe, D.A.; Snider, R.F.

1980-02-15

ES, CS, and IOS approximations to atom--diatom kinetic cross sections are derived. In doing so, reduced S-matrices in a translational-internal coupling scheme are stressed. This entails the insertion of recently obtained approximate reduced S-matrices in the translational-internal coupling scheme into previously derived general expressions for the kinetic cross sections. Of special interest is the structure (rotational j quantum number dependence) of the kinetic cross sections associated with the Senftleben Beenakker effects and of pure internal state relaxation phenomena. The viscomagnetic effect is used as an illustrative example. It is found in particular that there is a great similarity of structuremore » between the energy sudden (and IOS) approximation and the previously derived distorted wave Born results.« less

Effective implementation of wavelet Galerkin method

NASA Astrophysics Data System (ADS)

Finěk, Václav; Šimunková, Martina

2012-11-01

It was proved by W. Dahmen et al. that an adaptive wavelet scheme is asymptotically optimal for a wide class of elliptic equations. This scheme approximates the solution u by a linear combination of N wavelets and a benchmark for its performance is the best N-term approximation, which is obtained by retaining the N largest wavelet coefficients of the unknown solution. Moreover, the number of arithmetic operations needed to compute the approximate solution is proportional to N. The most time consuming part of this scheme is the approximate matrix-vector multiplication. In this contribution, we will introduce our implementation of wavelet Galerkin method for Poisson equation -Δu = f on hypercube with homogeneous Dirichlet boundary conditions. In our implementation, we identified nonzero elements of stiffness matrix corresponding to the above problem and we perform matrix-vector multiplication only with these nonzero elements.

Approximating the linear quadratic optimal control law for hereditary systems with delays in the control

NASA Technical Reports Server (NTRS)

Milman, Mark H.

1988-01-01

The fundamental control synthesis issue of establishing a priori convergence rates of approximation schemes for feedback controllers for a class of distributed parameter systems is addressed within the context of hereditary schemes. Specifically, a factorization approach is presented for deriving approximations to the optimal feedback gains for the linear regulator-quadratic cost problem associated with time-varying functional differential equations with control delays. The approach is based on a discretization of the state penalty which leads to a simple structure for the feedback control law. General properties of the Volterra factors of Hilbert-Schmidt operators are then used to obtain convergence results for the controls, trajectories and feedback kernels. Two algorithms are derived from the basic approximation scheme, including a fast algorithm, in the time-invariant case. A numerical example is also considered.

Fast viscosity solutions for shape from shading under a more realistic imaging model

NASA Astrophysics Data System (ADS)

Wang, Guohui; Han, Jiuqiang; Jia, Honghai; Zhang, Xinman

2009-11-01

Shape from shading (SFS) has been a classical and important problem in the domain of computer vision. The goal of SFS is to reconstruct the 3-D shape of an object from its 2-D intensity image. To this end, an image irradiance equation describing the relation between the shape of a surface and its corresponding brightness variations is used. Then it is derived as an explicit partial differential equation (PDE). Using the nonlinear programming principle, we propose a detailed solution to Prados and Faugeras's implicit scheme for approximating the viscosity solution of the resulting PDE. Furthermore, by combining implicit and semi-implicit schemes, a new approximation scheme is presented. In order to accelerate the convergence speed, we adopt the Gauss-Seidel idea and alternating sweeping strategy to the approximation schemes. Experimental results on both synthetic and real images are performed to demonstrate that the proposed methods are fast and accurate.

Low-dimensional manifold of actin polymerization dynamics

NASA Astrophysics Data System (ADS)

Floyd, Carlos; Jarzynski, Christopher; Papoian, Garegin

2017-12-01

Actin filaments are critical components of the eukaryotic cytoskeleton, playing important roles in a number of cellular functions, such as cell migration, organelle transport, and mechanosensation. They are helical polymers with a well-defined polarity, composed of globular subunits that bind nucleotides in one of three hydrolysis states (ATP, ADP-Pi, or ADP). Mean-field models of the dynamics of actin polymerization have succeeded in, among other things, determining the nucleotide profile of an average filament and resolving the mechanisms of accessory proteins. However, these models require numerical solution of a high-dimensional system of nonlinear ordinary differential equations. By truncating a set of recursion equations, the Brooks-Carlsson (BC) model reduces dimensionality to 11, but it still remains nonlinear and does not admit an analytical solution, hence, significantly hindering understanding of its resulting dynamics. In this work, by taking advantage of the fast timescales of the hydrolysis states of the filament tips, we propose two model reduction schemes: the quasi steady-state approximation model is five-dimensional and nonlinear, whereas the constant tip (CT) model is five-dimensional and linear, resulting from the approximation that the tip states are not dynamic variables. We provide an exact solution of the CT model and use it to shed light on the dynamical behaviors of the full BC model, highlighting the relative ordering of the timescales of various collective processes, and explaining some unusual dependence of the steady-state behavior on initial conditions.

JANUS: a bit-wise reversible integrator for N-body dynamics

NASA Astrophysics Data System (ADS)

Rein, Hanno; Tamayo, Daniel

2018-01-01

Hamiltonian systems such as the gravitational N-body problem have time-reversal symmetry. However, all numerical N-body integration schemes, including symplectic ones, respect this property only approximately. In this paper, we present the new N-body integrator JANUS , for which we achieve exact time-reversal symmetry by combining integer and floating point arithmetic. JANUS is explicit, formally symplectic and satisfies Liouville's theorem exactly. Its order is even and can be adjusted between two and ten. We discuss the implementation of JANUS and present tests of its accuracy and speed by performing and analysing long-term integrations of the Solar system. We show that JANUS is fast and accurate enough to tackle a broad class of dynamical problems. We also discuss the practical and philosophical implications of running exactly time-reversible simulations.

Policy Gradient Adaptive Dynamic Programming for Data-Based Optimal Control.

PubMed

Luo, Biao; Liu, Derong; Wu, Huai-Ning; Wang, Ding; Lewis, Frank L

2017-10-01

The model-free optimal control problem of general discrete-time nonlinear systems is considered in this paper, and a data-based policy gradient adaptive dynamic programming (PGADP) algorithm is developed to design an adaptive optimal controller method. By using offline and online data rather than the mathematical system model, the PGADP algorithm improves control policy with a gradient descent scheme. The convergence of the PGADP algorithm is proved by demonstrating that the constructed Q -function sequence converges to the optimal Q -function. Based on the PGADP algorithm, the adaptive control method is developed with an actor-critic structure and the method of weighted residuals. Its convergence properties are analyzed, where the approximate Q -function converges to its optimum. Computer simulation results demonstrate the effectiveness of the PGADP-based adaptive control method.

Wave Field Synthesis of moving sources with arbitrary trajectory and velocity profile.

PubMed

Firtha, Gergely; Fiala, Péter

2017-08-01

The sound field synthesis of moving sound sources is of great importance when dynamic virtual sound scenes are to be reconstructed. Previous solutions considered only virtual sources moving uniformly along a straight trajectory, synthesized employing a linear loudspeaker array. This article presents the synthesis of point sources following an arbitrary trajectory. Under high-frequency assumptions 2.5D Wave Field Synthesis driving functions are derived for arbitrary shaped secondary source contours by adapting the stationary phase approximation to the dynamic description of sources in motion. It is explained how a referencing function should be chosen in order to optimize the amplitude of synthesis on an arbitrary receiver curve. Finally, a finite difference implementation scheme is considered, making the presented approach suitable for real-time applications.

Balanced Central Schemes for the Shallow Water Equations on Unstructured Grids

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron

2004-01-01

We present a two-dimensional, well-balanced, central-upwind scheme for approximating solutions of the shallow water equations in the presence of a stationary bottom topography on triangular meshes. Our starting point is the recent central scheme of Kurganov and Petrova (KP) for approximating solutions of conservation laws on triangular meshes. In order to extend this scheme from systems of conservation laws to systems of balance laws one has to find an appropriate discretization of the source terms. We first show that for general triangulations there is no discretization of the source terms that corresponds to a well-balanced form of the KP scheme. We then derive a new variant of a central scheme that can be balanced on triangular meshes. We note in passing that it is straightforward to extend the KP scheme to general unstructured conformal meshes. This extension allows us to recover our previous well-balanced scheme on Cartesian grids. We conclude with several simulations, verifying the second-order accuracy of our scheme as well as its well-balanced properties.

Intelligent robust tracking control for a class of uncertain strict-feedback nonlinear systems.

PubMed

Chang, Yeong-Chan

2009-02-01

This paper addresses the problem of designing robust tracking controls for a large class of strict-feedback nonlinear systems involving plant uncertainties and external disturbances. The input and virtual input weighting matrices are perturbed by bounded time-varying uncertainties. An adaptive fuzzy-based (or neural-network-based) dynamic feedback tracking controller will be developed such that all the states and signals of the closed-loop system are bounded and the trajectory tracking error should be as small as possible. First, the adaptive approximators with linearly parameterized models are designed, and a partitioned procedure with respect to the developed adaptive approximators is proposed such that the implementation of the fuzzy (or neural network) basis functions depends only on the state variables but does not depend on the tuning approximation parameters. Furthermore, we extend to design the nonlinearly parameterized adaptive approximators. Consequently, the intelligent robust tracking control schemes developed in this paper possess the properties of computational simplicity and easy implementation. Finally, simulation examples are presented to demonstrate the effectiveness of the proposed control algorithms.

Nonequilibrium self-energy functional theory

NASA Astrophysics Data System (ADS)

Hofmann, Felix; Eckstein, Martin; Arrigoni, Enrico; Potthoff, Michael

2013-10-01

The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by starting from a reformulation of the original equilibrium theory in terms of double-time Green's functions on the Keldysh-Matsubara contour. With the help of a generalized Luttinger-Ward functional, we construct a functional Ω̂[Σ] which is stationary at the physical (nonequilibrium) self-energy Σ and which yields the grand potential of the initial thermal state Ω at the physical point. Nonperturbative approximations can be defined by specifying a reference system that serves to generate trial self-energies. These self-energies are varied by varying the reference system's one-particle parameters on the Keldysh-Matsubara contour. In the case of thermal equilibrium, this approach reduces to the conventional SFT. Contrary to the equilibrium theory, however, “unphysical” variations, i.e., variations that are different on the upper and the lower branches of the Keldysh contour, must be considered to fix the time dependence of the optimal physical parameters via the variational principle. Functional derivatives in the nonequilibrium SFT Euler equation are carried out analytically to derive conditional equations for the variational parameters that are accessible to a numerical evaluation via a time-propagation scheme. Approximations constructed by means of the nonequilibrium SFT are shown to be inherently causal, internally consistent, and to respect macroscopic conservation laws resulting from gauge symmetries of the Hamiltonian. This comprises the nonequilibrium dynamical mean-field theory but also dynamical-impurity and variational-cluster approximations that are specified by reference systems with a finite number of degrees of freedom. In this way, nonperturbative and consistent approximations can be set up, the numerical evaluation of which is accessible to an exact-diagonalization approach.

Spectrum-efficient multipath provisioning with content connectivity for the survivability of elastic optical datacenter networks

NASA Astrophysics Data System (ADS)

Gao, Tao; Li, Xin; Guo, Bingli; Yin, Shan; Li, Wenzhe; Huang, Shanguo

2017-07-01

Multipath provisioning is a survivable and resource efficient solution against increasing link failures caused by natural or man-made disasters in elastic optical datacenter networks (EODNs). Nevertheless, the conventional multipath provisioning scheme is designed only for connecting a specific node pair. Also, it is obvious that the number of node-disjoint paths between any two nodes is restricted to network connectivity, which has a fixed value for a given topology. Recently, the concept of content connectivity in EODNs has been proposed, which guarantees that a user can be served by any datacenter hosting the required content regardless of where it is located. From this new perspective, we propose a survivable multipath provisioning with content connectivity (MPCC) scheme, which is expected to improve the spectrum efficiency and the whole system survivability. We formulate the MPCC scheme with Integer Linear Program (ILP) in static traffic scenario and a heuristic approach is proposed for dynamic traffic scenario. Furthermore, to adapt MPCC to the variation of network state in dynamic traffic scenario, we propose a dynamic content placement (DCP) strategy in the MPCC scheme for detecting the variation of the distribution of user requests and adjusting the content location dynamically. Simulation results indicate that the MPCC scheme can reduce over 20% spectrum consumption than conventional multipath provisioning scheme in static traffic scenario. And in dynamic traffic scenario, the MPCC scheme can reduce over 20% spectrum consumption and over 50% blocking probability than conventional multipath provisioning scheme. Meanwhile, benefiting from the DCP strategy, the MPCC scheme has a good adaption to the variation of the distribution of user requests.

a Bounded Finite-Difference Discretization of a Two-Dimensional Diffusion Equation with Logistic Nonlinear Reaction

NASA Astrophysics Data System (ADS)

Macías-Díaz, J. E.

In the present manuscript, we introduce a finite-difference scheme to approximate solutions of the two-dimensional version of Fisher's equation from population dynamics, which is a model for which the existence of traveling-wave fronts bounded within (0,1) is a well-known fact. The method presented here is a nonstandard technique which, in the linear regime, approximates the solutions of the original model with a consistency of second order in space and first order in time. The theory of M-matrices is employed here in order to elucidate conditions under which the method is able to preserve the positivity and the boundedness of solutions. In fact, our main result establishes relatively flexible conditions under which the preservation of the positivity and the boundedness of new approximations is guaranteed. Some simulations of the propagation of a traveling-wave solution confirm the analytical results derived in this work; moreover, the experiments evince a good agreement between the numerical result and the analytical solutions.

The spectrum of density perturbations in an expanding universe

NASA Technical Reports Server (NTRS)

Silk, J.

1974-01-01

The basic dynamic equations that govern the evolution of perturbations in a Friedmann-Lemaitre universe are derived. General solutions describing the evolution of adiabatic perturbations in the density of matter are obtained, and the choice of the appropriate initial conditions is examined. The various perturbation modes are compared, and the effects of decoupling on the perturbation spectrum are studied. The scheme used to follow the evolution of density perturbations through decoupling is based on an extension of the Eddington approximation to the radiative transfer equation, and is strictly valid in both optically thick and thin limits.

Friction damping of two-dimensional motion and its application in vibration control

NASA Technical Reports Server (NTRS)

Menq, C.-H.; Chidamparam, P.; Griffin, J. H.

1991-01-01

This paper presents an approximate method for analyzing the two-dimensional friction contact problem so as to compute the dynamic response of a structure constrained by friction interfaces. The friction force at the joint is formulated based on the Coulomb model. The single-term harmonic balance scheme, together with the receptance approach of decoupling the effect of the friction force on the structure from those of the external forces has been utilized to obtain the steady state response. The computational efficiency and accuracy of the method are demonstrated by comparing the results with long-term time solutions.

Dynamic Restarting Schemes for Eigenvalue Problems

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

Wu, Kesheng; Simon, Horst D.

1999-03-10

In studies of restarted Davidson method, a dynamic thick-restart scheme was found to be excellent in improving the overall effectiveness of the eigen value method. This paper extends the study of the dynamic thick-restart scheme to the Lanczos method for symmetric eigen value problems and systematically explore a range of heuristics and strategies. We conduct a series of numerical tests to determine their relative strength and weakness on a class of electronic structure calculation problems.

The large discretization step method for time-dependent partial differential equations

NASA Technical Reports Server (NTRS)

Haras, Zigo; Taasan, Shlomo

1995-01-01

A new method for the acceleration of linear and nonlinear time dependent calculations is presented. It is based on the Large Discretization Step (LDS) approximation, defined in this work, which employs an extended system of low accuracy schemes to approximate a high accuracy discrete approximation to a time dependent differential operator. Error bounds on such approximations are derived. These approximations are efficiently implemented in the LDS methods for linear and nonlinear hyperbolic equations, presented here. In these algorithms the high and low accuracy schemes are interpreted as the same discretization of a time dependent operator on fine and coarse grids, respectively. Thus, a system of correction terms and corresponding equations are derived and solved on the coarse grid to yield the fine grid accuracy. These terms are initialized by visiting the fine grid once in many coarse grid time steps. The resulting methods are very general, simple to implement and may be used to accelerate many existing time marching schemes.

Pseudospectral collocation methods for fourth order differential equations

NASA Technical Reports Server (NTRS)

Malek, Alaeddin; Phillips, Timothy N.

1994-01-01

Collocation schemes are presented for solving linear fourth order differential equations in one and two dimensions. The variational formulation of the model fourth order problem is discretized by approximating the integrals by a Gaussian quadrature rule generalized to include the values of the derivative of the integrand at the boundary points. Collocation schemes are derived which are equivalent to this discrete variational problem. An efficient preconditioner based on a low-order finite difference approximation to the same differential operator is presented. The corresponding multidomain problem is also considered and interface conditions are derived. Pseudospectral approximations which are C1 continuous at the interfaces are used in each subdomain to approximate the solution. The approximations are also shown to be C3 continuous at the interfaces asymptotically. A complete analysis of the collocation scheme for the multidomain problem is provided. The extension of the method to the biharmonic equation in two dimensions is discussed and results are presented for a problem defined in a nonrectangular domain.

Efficient adaptive pseudo-symplectic numerical integration techniques for Landau-Lifshitz dynamics

NASA Astrophysics Data System (ADS)

d'Aquino, M.; Capuano, F.; Coppola, G.; Serpico, C.; Mayergoyz, I. D.

2018-05-01

Numerical time integration schemes for Landau-Lifshitz magnetization dynamics are considered. Such dynamics preserves the magnetization amplitude and, in the absence of dissipation, also implies the conservation of the free energy. This property is generally lost when time discretization is performed for the numerical solution. In this work, explicit numerical schemes based on Runge-Kutta methods are introduced. The schemes are termed pseudo-symplectic in that they are accurate to order p, but preserve magnetization amplitude and free energy to order q > p. An effective strategy for adaptive time-stepping control is discussed for schemes of this class. Numerical tests against analytical solutions for the simulation of fast precessional dynamics are performed in order to point out the effectiveness of the proposed methods.

Implementation of parallel moment equations in NIMROD

NASA Astrophysics Data System (ADS)

Lee, Hankyu Q.; Held, Eric D.; Ji, Jeong-Young

2017-10-01

As collisionality is low (the Knudsen number is large) in many plasma applications, kinetic effects become important, particularly in parallel dynamics for magnetized plasmas. Fluid models can capture some kinetic effects when integral parallel closures are adopted. The adiabatic and linear approximations are used in solving general moment equations to obtain the integral closures. In this work, we present an effort to incorporate non-adiabatic (time-dependent) and nonlinear effects into parallel closures. Instead of analytically solving the approximate moment system, we implement exact parallel moment equations in the NIMROD fluid code. The moment code is expected to provide a natural convergence scheme by increasing the number of moments. Work in collaboration with the PSI Center and supported by the U.S. DOE under Grant Nos. DE-SC0014033, DE-SC0016256, and DE-FG02-04ER54746.

A multigrid LU-SSOR scheme for approximate Newton iteration applied to the Euler equations

NASA Technical Reports Server (NTRS)

Yoon, Seokkwan; Jameson, Antony

1986-01-01

A new efficient relaxation scheme in conjunction with a multigrid method is developed for the Euler equations. The LU SSOR scheme is based on a central difference scheme and does not need flux splitting for Newton iteration. Application to transonic flow shows that the new method surpasses the performance of the LU implicit scheme.

Relaxation approximations to second-order traffic flow models by high-resolution schemes

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

Nikolos, I.K.; Delis, A.I.; Papageorgiou, M.

2015-03-10

A relaxation-type approximation of second-order non-equilibrium traffic models, written in conservation or balance law form, is considered. Using the relaxation approximation, the nonlinear equations are transformed to a semi-linear diagonilizable problem with linear characteristic variables and stiff source terms with the attractive feature that neither Riemann solvers nor characteristic decompositions are in need. In particular, it is only necessary to provide the flux and source term functions and an estimate of the characteristic speeds. To discretize the resulting relaxation system, high-resolution reconstructions in space are considered. Emphasis is given on a fifth-order WENO scheme and its performance. The computations reportedmore » demonstrate the simplicity and versatility of relaxation schemes as numerical solvers.« less

Numerical integration for ab initio many-electron self energy calculations within the GW approximation

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

Liu, Fang, E-mail: fliu@lsec.cc.ac.cn; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in Green's function first, replaces the numerator of the integrand with a piecewise polynomial approximation, and performs principal value integration on subintervals analytically. We give the error bound of our numerical integration scheme and show by numerical examples that it is more reliable and accurate than the standard quadrature rules such as the composite trapezoidal rule. We also discuss the benefit ofmore » using different self energy expressions to perform the numerical convolution at different frequencies.« less

Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

PubMed

Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

2017-07-01

Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A comparison of Monte Carlo-based Bayesian parameter estimation methods for stochastic models of genetic networks

PubMed Central

Zaikin, Alexey; Míguez, Joaquín

2017-01-01

We compare three state-of-the-art Bayesian inference methods for the estimation of the unknown parameters in a stochastic model of a genetic network. In particular, we introduce a stochastic version of the paradigmatic synthetic multicellular clock model proposed by Ullner et al., 2007. By introducing dynamical noise in the model and assuming that the partial observations of the system are contaminated by additive noise, we enable a principled mechanism to represent experimental uncertainties in the synthesis of the multicellular system and pave the way for the design of probabilistic methods for the estimation of any unknowns in the model. Within this setup, we tackle the Bayesian estimation of a subset of the model parameters. Specifically, we compare three Monte Carlo based numerical methods for the approximation of the posterior probability density function of the unknown parameters given a set of partial and noisy observations of the system. The schemes we assess are the particle Metropolis-Hastings (PMH) algorithm, the nonlinear population Monte Carlo (NPMC) method and the approximate Bayesian computation sequential Monte Carlo (ABC-SMC) scheme. We present an extensive numerical simulation study, which shows that while the three techniques can effectively solve the problem there are significant differences both in estimation accuracy and computational efficiency. PMID:28797087

Neural Networks and other Techniques for Fault Identification and Isolation of Aircraft Systems

NASA Technical Reports Server (NTRS)

Innocenti, M.; Napolitano, M.

2003-01-01

Fault identification, isolation, and accomodation have become critical issues in the overall performance of advanced aircraft systems. Neural Networks have shown to be a very attractive alternative to classic adaptation methods for identification and control of non-linear dynamic systems. The purpose of this paper is to show the improvements in neural network applications achievable through the use of learning algorithms more efficient than the classic Back-Propagation, and through the implementation of the neural schemes in parallel hardware. The results of the analysis of a scheme for Sensor Failure, Detection, Identification and Accommodation (SFDIA) using experimental flight data of a research aircraft model are presented. Conventional approaches to the problem are based on observers and Kalman Filters while more recent methods are based on neural approximators. The work described in this paper is based on the use of neural networks (NNs) as on-line learning non-linear approximators. The performances of two different neural architectures were compared. The first architecture is based on a Multi Layer Perceptron (MLP) NN trained with the Extended Back Propagation algorithm (EBPA). The second architecture is based on a Radial Basis Function (RBF) NN trained with the Extended-MRAN (EMRAN) algorithms. In addition, alternative methods for communications links fault detection and accomodation are presented, relative to multiple unmanned aircraft applications.

A posteriori error estimation for multi-stage Runge–Kutta IMEX schemes

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

Chaudhry, Jehanzeb H.; Collins, J. B.; Shadid, John N.

Implicit–Explicit (IMEX) schemes are widely used for time integration methods for approximating solutions to a large class of problems. In this work, we develop accurate a posteriori error estimates of a quantity-of-interest for approximations obtained from multi-stage IMEX schemes. This is done by first defining a finite element method that is nodally equivalent to an IMEX scheme, then using typical methods for adjoint-based error estimation. Furthermore, the use of a nodally equivalent finite element method allows a decomposition of the error into multiple components, each describing the effect of a different portion of the method on the total error inmore » a quantity-of-interest.« less

A posteriori error estimation for multi-stage Runge–Kutta IMEX schemes

DOE PAGES

Chaudhry, Jehanzeb H.; Collins, J. B.; Shadid, John N.

2017-02-05

Implicit–Explicit (IMEX) schemes are widely used for time integration methods for approximating solutions to a large class of problems. In this work, we develop accurate a posteriori error estimates of a quantity-of-interest for approximations obtained from multi-stage IMEX schemes. This is done by first defining a finite element method that is nodally equivalent to an IMEX scheme, then using typical methods for adjoint-based error estimation. Furthermore, the use of a nodally equivalent finite element method allows a decomposition of the error into multiple components, each describing the effect of a different portion of the method on the total error inmore » a quantity-of-interest.« less

Hard versus soft dynamics for adsorption-desorption kinetics: Exact results in one-dimension.

PubMed

Manzi, S J; Huespe, V J; Belardinelli, R E; Pereyra, V D

2009-11-01

The adsorption-desorption kinetics is discussed in the framework of the kinetic lattice-gas model. The master equation formalism has been introduced to describe the evolution of the system, where the transition probabilities are written as an expansion of the occupation configurations of all neighboring sites. Since the detailed balance principle determines half of the coefficients that arise from the expansion, it is necessary to introduce ad hoc, a dynamic scheme to get the rest of them. Three schemes of the so-called hard dynamics, in which the probability of transition from single site cannot be factored into a part which depends only on the interaction energy and one that only depends on the field energy, and five schemes of the so-called soft dynamics, in which this factorization is possible, were introduced for this purpose. It is observed that for the hard dynamic schemes, the equilibrium and nonequilibrium observables, such as adsorption isotherms, sticking coefficients, and thermal desorption spectra, have a normal or physical sustainable behavior. While for the soft dynamics schemes, with the exception of the transition state theory, the equilibrium and nonequilibrium observables have several problems. Some of them can be regarded as abnormal behavior.

Lattice Boltzmann simulations of multiple-droplet interaction dynamics.

PubMed

Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G; Degertekin, F Levent; Rosen, David W

2014-03-01

A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface phenomena.

Watershed-based point sources permitting strategy and dynamic permit-trading analysis.

PubMed

Ning, Shu-Kuang; Chang, Ni-Bin

2007-09-01

Permit-trading policy in a total maximum daily load (TMDL) program may provide an additional avenue to produce environmental benefit, which closely approximates what would be achieved through a command and control approach, with relatively lower costs. One of the important considerations that might affect the effective trading mechanism is to determine the dynamic transaction prices and trading ratios in response to seasonal changes of assimilative capacity in the river. Advanced studies associated with multi-temporal spatially varied trading ratios among point sources to manage water pollution hold considerable potential for industries and policy makers alike. This paper aims to present an integrated simulation and optimization analysis for generating spatially varied trading ratios and evaluating seasonal transaction prices accordingly. It is designed to configure a permit-trading structure basin-wide and provide decision makers with a wealth of cost-effective, technology-oriented, risk-informed, and community-based management strategies. The case study, seamlessly integrating a QUAL2E simulation model with an optimal waste load allocation (WLA) scheme in a designated TMDL study area, helps understand the complexity of varying environmental resources values over space and time. The pollutants of concern in this region, which are eligible for trading, mainly include both biochemical oxygen demand (BOD) and ammonia-nitrogen (NH3-N). The problem solution, as a consequence, suggests an array of waste load reduction targets in a well-defined WLA scheme and exhibits a dynamic permit-trading framework among different sub-watersheds in the study area. Research findings gained in this paper may extend to any transferable dynamic-discharge permit (TDDP) program worldwide.

Comparison of different incremental analysis update schemes in a realistic assimilation system with Ensemble Kalman Filter

NASA Astrophysics Data System (ADS)

Yan, Y.; Barth, A.; Beckers, J. M.; Brankart, J. M.; Brasseur, P.; Candille, G.

2017-07-01

In this paper, three incremental analysis update schemes (IAU 0, IAU 50 and IAU 100) are compared in the same assimilation experiments with a realistic eddy permitting primitive equation model of the North Atlantic Ocean using the Ensemble Kalman Filter. The difference between the three IAU schemes lies on the position of the increment update window. The relevance of each IAU scheme is evaluated through analyses on both thermohaline and dynamical variables. The validation of the assimilation results is performed according to both deterministic and probabilistic metrics against different sources of observations. For deterministic validation, the ensemble mean and the ensemble spread are compared to the observations. For probabilistic validation, the continuous ranked probability score (CRPS) is used to evaluate the ensemble forecast system according to reliability and resolution. The reliability is further decomposed into bias and dispersion by the reduced centred random variable (RCRV) score. The obtained results show that 1) the IAU 50 scheme has the same performance as the IAU 100 scheme 2) the IAU 50/100 schemes outperform the IAU 0 scheme in error covariance propagation for thermohaline variables in relatively stable region, while the IAU 0 scheme outperforms the IAU 50/100 schemes in dynamical variables estimation in dynamically active region 3) in case with sufficient number of observations and good error specification, the impact of IAU schemes is negligible. The differences between the IAU 0 scheme and the IAU 50/100 schemes are mainly due to different model integration time and different instability (density inversion, large vertical velocity, etc.) induced by the increment update. The longer model integration time with the IAU 50/100 schemes, especially the free model integration, on one hand, allows for better re-establishment of the equilibrium model state, on the other hand, smooths the strong gradients in dynamically active region.

Patch-based Adaptive Mesh Refinement for Multimaterial Hydrodynamics

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

Lomov, I; Pember, R; Greenough, J

2005-10-18

We present a patch-based direct Eulerian adaptive mesh refinement (AMR) algorithm for modeling real equation-of-state, multimaterial compressible flow with strength. Our approach to AMR uses a hierarchical, structured grid approach first developed by (Berger and Oliger 1984), (Berger and Oliger 1984). The grid structure is dynamic in time and is composed of nested uniform rectangular grids of varying resolution. The integration scheme on the grid hierarchy is a recursive procedure in which the coarse grids are advanced, then the fine grids are advanced multiple steps to reach the same time, and finally the coarse and fine grids are synchronized tomore » remove conservation errors during the separate advances. The methodology presented here is based on a single grid algorithm developed for multimaterial gas dynamics by (Colella et al. 1993), refined by(Greenough et al. 1995), and extended to the solution of solid mechanics problems with significant strength by (Lomov and Rubin 2003). The single grid algorithm uses a second-order Godunov scheme with an approximate single fluid Riemann solver and a volume-of-fluid treatment of material interfaces. The method also uses a non-conservative treatment of the deformation tensor and an acoustic approximation for shear waves in the Riemann solver. This departure from a strict application of the higher-order Godunov methodology to the equation of solid mechanics is justified due to the fact that highly nonlinear behavior of shear stresses is rare. This algorithm is implemented in two codes, Geodyn and Raptor, the latter of which is a coupled rad-hydro code. The present discussion will be solely concerned with hydrodynamics modeling. Results from a number of simulations for flows with and without strength will be presented.« less

A Secure Dynamic Identity and Chaotic Maps Based User Authentication and Key Agreement Scheme for e-Healthcare Systems.

PubMed

Li, Chun-Ta; Lee, Cheng-Chi; Weng, Chi-Yao; Chen, Song-Jhih

2016-11-01

Secure user authentication schemes in many e-Healthcare applications try to prevent unauthorized users from intruding the e-Healthcare systems and a remote user and a medical server can establish session keys for securing the subsequent communications. However, many schemes does not mask the users' identity information while constructing a login session between two or more parties, even though personal privacy of users is a significant topic for e-Healthcare systems. In order to preserve personal privacy of users, dynamic identity based authentication schemes are hiding user's real identity during the process of network communications and only the medical server knows login user's identity. In addition, most of the existing dynamic identity based authentication schemes ignore the inputs verification during login condition and this flaw may subject to inefficiency in the case of incorrect inputs in the login phase. Regarding the use of secure authentication mechanisms for e-Healthcare systems, this paper presents a new dynamic identity and chaotic maps based authentication scheme and a secure data protection approach is employed in every session to prevent illegal intrusions. The proposed scheme can not only quickly detect incorrect inputs during the phases of login and password change but also can invalidate the future use of a lost/stolen smart card. Compared the functionality and efficiency with other authentication schemes recently, the proposed scheme satisfies desirable security attributes and maintains acceptable efficiency in terms of the computational overheads for e-Healthcare systems.

Finite-volume application of high order ENO schemes to multi-dimensional boundary-value problems

NASA Technical Reports Server (NTRS)

Casper, Jay; Dorrepaal, J. Mark

1990-01-01

The finite volume approach in developing multi-dimensional, high-order accurate essentially non-oscillatory (ENO) schemes is considered. In particular, a two dimensional extension is proposed for the Euler equation of gas dynamics. This requires a spatial reconstruction operator that attains formal high order of accuracy in two dimensions by taking account of cross gradients. Given a set of cell averages in two spatial variables, polynomial interpolation of a two dimensional primitive function is employed in order to extract high-order pointwise values on cell interfaces. These points are appropriately chosen so that correspondingly high-order flux integrals are obtained through each interface by quadrature, at each point having calculated a flux contribution in an upwind fashion. The solution-in-the-small of Riemann's initial value problem (IVP) that is required for this pointwise flux computation is achieved using Roe's approximate Riemann solver. Issues to be considered in this two dimensional extension include the implementation of boundary conditions and application to general curvilinear coordinates. Results of numerical experiments are presented for qualitative and quantitative examination. These results contain the first successful application of ENO schemes to boundary value problems with solid walls.

Stochastic collective dynamics of charged-particle beams in the stability regime

NASA Astrophysics Data System (ADS)

Petroni, Nicola Cufaro; de Martino, Salvatore; de Siena, Silvio; Illuminati, Fabrizio

2001-01-01

We introduce a description of the collective transverse dynamics of charged (proton) beams in the stability regime by suitable classical stochastic fluctuations. In this scheme, the collective beam dynamics is described by time-reversal invariant diffusion processes deduced by stochastic variational principles (Nelson processes). By general arguments, we show that the diffusion coefficient, expressed in units of length, is given by λcN, where N is the number of particles in the beam and λc the Compton wavelength of a single constituent. This diffusion coefficient represents an effective unit of beam emittance. The hydrodynamic equations of the stochastic dynamics can be easily recast in the form of a Schrödinger equation, with the unit of emittance replacing the Planck action constant. This fact provides a natural connection to the so-called ``quantum-like approaches'' to beam dynamics. The transition probabilities associated to Nelson processes can be exploited to model evolutions suitable to control the transverse beam dynamics. In particular we show how to control, in the quadrupole approximation to the beam-field interaction, both the focusing and the transverse oscillations of the beam, either together or independently.

A Lagrangian dynamic subgrid-scale model turbulence

NASA Technical Reports Server (NTRS)

Meneveau, C.; Lund, T. S.; Cabot, W.

1994-01-01

A new formulation of the dynamic subgrid-scale model is tested in which the error associated with the Germano identity is minimized over flow pathlines rather than over directions of statistical homogeneity. This procedure allows the application of the dynamic model with averaging to flows in complex geometries that do not possess homogeneous directions. The characteristic Lagrangian time scale over which the averaging is performed is chosen such that the model is purely dissipative, guaranteeing numerical stability when coupled with the Smagorinsky model. The formulation is tested successfully in forced and decaying isotropic turbulence and in fully developed and transitional channel flow. In homogeneous flows, the results are similar to those of the volume-averaged dynamic model, while in channel flow, the predictions are superior to those of the plane-averaged dynamic model. The relationship between the averaged terms in the model and vortical structures (worms) that appear in the LES is investigated. Computational overhead is kept small (about 10 percent above the CPU requirements of the volume or plane-averaged dynamic model) by using an approximate scheme to advance the Lagrangian tracking through first-order Euler time integration and linear interpolation in space.

Cooling schemes for two-component fermions in layered optical lattices

NASA Astrophysics Data System (ADS)

Goto, Shimpei; Danshita, Ippei

2017-12-01

Recently, a cooling scheme for ultracold atoms in a bilayer optical lattice has been proposed (A. Kantian et al., arXiv:1609.03579). In their scheme, the energy offset between the two layers is increased dynamically such that the entropy of one layer is transferred to the other layer. Using the full-Hilbert-space approach, we compute cooling dynamics subjected to the scheme in order to show that their scheme fails to cool down two-component fermions. We develop an alternative cooling scheme for two-component fermions, in which the spin-exchange interaction of one layer is significantly reduced. Using both full-Hilbert-space and matrix-product-state approaches, we find that our scheme can decrease the temperature of the other layer by roughly half.

FALCON: fast and unbiased reconstruction of high-density super-resolution microscopy data

NASA Astrophysics Data System (ADS)

Min, Junhong; Vonesch, Cédric; Kirshner, Hagai; Carlini, Lina; Olivier, Nicolas; Holden, Seamus; Manley, Suliana; Ye, Jong Chul; Unser, Michael

2014-04-01

Super resolution microscopy such as STORM and (F)PALM is now a well known method for biological studies at the nanometer scale. However, conventional imaging schemes based on sparse activation of photo-switchable fluorescent probes have inherently slow temporal resolution which is a serious limitation when investigating live-cell dynamics. Here, we present an algorithm for high-density super-resolution microscopy which combines a sparsity-promoting formulation with a Taylor series approximation of the PSF. Our algorithm is designed to provide unbiased localization on continuous space and high recall rates for high-density imaging, and to have orders-of-magnitude shorter run times compared to previous high-density algorithms. We validated our algorithm on both simulated and experimental data, and demonstrated live-cell imaging with temporal resolution of 2.5 seconds by recovering fast ER dynamics.

B-spline Method in Fluid Dynamics

NASA Technical Reports Server (NTRS)

Botella, Olivier; Shariff, Karim; Mansour, Nagi N. (Technical Monitor)

2001-01-01

B-spline functions are bases for piecewise polynomials that possess attractive properties for complex flow simulations : they have compact support, provide a straightforward handling of boundary conditions and grid nonuniformities, and yield numerical schemes with high resolving power, where the order of accuracy is a mere input parameter. This paper reviews the progress made on the development and application of B-spline numerical methods to computational fluid dynamics problems. Basic B-spline approximation properties is investigated, and their relationship with conventional numerical methods is reviewed. Some fundamental developments towards efficient complex geometry spline methods are covered, such as local interpolation methods, fast solution algorithms on cartesian grid, non-conformal block-structured discretization, formulation of spline bases of higher continuity over triangulation, and treatment of pressure oscillations in Navier-Stokes equations. Application of some of these techniques to the computation of viscous incompressible flows is presented.

FALCON: fast and unbiased reconstruction of high-density super-resolution microscopy data

PubMed Central

Min, Junhong; Vonesch, Cédric; Kirshner, Hagai; Carlini, Lina; Olivier, Nicolas; Holden, Seamus; Manley, Suliana; Ye, Jong Chul; Unser, Michael

2014-01-01

Super resolution microscopy such as STORM and (F)PALM is now a well known method for biological studies at the nanometer scale. However, conventional imaging schemes based on sparse activation of photo-switchable fluorescent probes have inherently slow temporal resolution which is a serious limitation when investigating live-cell dynamics. Here, we present an algorithm for high-density super-resolution microscopy which combines a sparsity-promoting formulation with a Taylor series approximation of the PSF. Our algorithm is designed to provide unbiased localization on continuous space and high recall rates for high-density imaging, and to have orders-of-magnitude shorter run times compared to previous high-density algorithms. We validated our algorithm on both simulated and experimental data, and demonstrated live-cell imaging with temporal resolution of 2.5 seconds by recovering fast ER dynamics. PMID:24694686

Observation uncertainty in reversible Markov chains.

PubMed

Metzner, Philipp; Weber, Marcus; Schütte, Christof

2010-09-01

In many applications one is interested in finding a simplified model which captures the essential dynamical behavior of a real life process. If the essential dynamics can be assumed to be (approximately) memoryless then a reasonable choice for a model is a Markov model whose parameters are estimated by means of Bayesian inference from an observed time series. We propose an efficient Monte Carlo Markov chain framework to assess the uncertainty of the Markov model and related observables. The derived Gibbs sampler allows for sampling distributions of transition matrices subject to reversibility and/or sparsity constraints. The performance of the suggested sampling scheme is demonstrated and discussed for a variety of model examples. The uncertainty analysis of functions of the Markov model under investigation is discussed in application to the identification of conformations of the trialanine molecule via Robust Perron Cluster Analysis (PCCA+) .

A new approach of optimal control for a class of continuous-time chaotic systems by an online ADP algorithm

NASA Astrophysics Data System (ADS)

Song, Rui-Zhuo; Xiao, Wen-Dong; Wei, Qing-Lai

2014-05-01

We develop an online adaptive dynamic programming (ADP) based optimal control scheme for continuous-time chaotic systems. The idea is to use the ADP algorithm to obtain the optimal control input that makes the performance index function reach an optimum. The expression of the performance index function for the chaotic system is first presented. The online ADP algorithm is presented to achieve optimal control. In the ADP structure, neural networks are used to construct a critic network and an action network, which can obtain an approximate performance index function and the control input, respectively. It is proven that the critic parameter error dynamics and the closed-loop chaotic systems are uniformly ultimately bounded exponentially. Our simulation results illustrate the performance of the established optimal control method.

High-Order Central WENO Schemes for 1D Hamilton-Jacobi Equations

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron; Biegel, Bryan A. (Technical Monitor)

2002-01-01

In this paper we derive fully-discrete Central WENO (CWENO) schemes for approximating solutions of one dimensional Hamilton-Jacobi (HJ) equations, which combine our previous works. We introduce third and fifth-order accurate schemes, which are the first central schemes for the HJ equations of order higher than two. The core ingredient is the derivation of our schemes is a high-order CWENO reconstructions in space.

Simple many-body based screening mixing ansatz for improvement of G W /Bethe-Salpeter equation excitation energies of molecular systems

NASA Astrophysics Data System (ADS)

Ziaei, Vafa; Bredow, Thomas

2017-11-01

We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter equation (BSE) approach for prediction of excitation energies of molecular systems. This strategy enables us to closely reproduce results of highly correlated equation of motion coupled cluster singles and doubles (EOM-CCSD) through optimal use of cancellation effects. We start from the Hartree-Fock (HF) reference state and take advantage of local density approximation (LDA) based random phase approximation (RPA) screening, denoted as W0-RPA@LDA with W0 as the dynamically screened interaction built upon LDA wave functions and energies. We further use this W0-RPA@LDA screening as an initial screening guess for calculation of quasiparticle energies in the framework of G0W0 @HF. The W0-RPA@LDA screening is further injected into the BSE. By applying such an approach on a set of 22 molecules for which the traditional G W /BSE approaches fail, we observe good agreement with respect to EOM-CCSD references. The reason for the observed good accuracy of this mixing ansatz (scheme A) lies in an optimal damping of HF exchange effect through the W0-RPA@LDA strong screening, leading to substantial decrease of typically overestimated HF electronic gap, and hence to better excitation energies. Further, we present a second multiscreening ansatz (scheme B), which is similar to scheme A with the exception that now the W0-RPA@HF screening is used in the BSE in order to further improve the overestimated excitation energies of carbonyl sulfide (COS) and disilane (Si2H6 ). The reason for improvement of the excitation energies in scheme B lies in the fact that W0-RPA@HF screening is less effective (and weaker than W0-RPA@LDA), which gives rise to stronger electron-hole effects in the BSE.

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

PubMed

Hirakawa, Teruo; Suzuki, Teppei; Bowler, David R; Miyazaki, Tsuyoshi

2017-10-11

We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.

Parallelization of implicit finite difference schemes in computational fluid dynamics

NASA Technical Reports Server (NTRS)

Decker, Naomi H.; Naik, Vijay K.; Nicoules, Michel

1990-01-01

Implicit finite difference schemes are often the preferred numerical schemes in computational fluid dynamics, requiring less stringent stability bounds than the explicit schemes. Each iteration in an implicit scheme involves global data dependencies in the form of second and higher order recurrences. Efficient parallel implementations of such iterative methods are considerably more difficult and non-intuitive. The parallelization of the implicit schemes that are used for solving the Euler and the thin layer Navier-Stokes equations and that require inversions of large linear systems in the form of block tri-diagonal and/or block penta-diagonal matrices is discussed. Three-dimensional cases are emphasized and schemes that minimize the total execution time are presented. Partitioning and scheduling schemes for alleviating the effects of the global data dependencies are described. An analysis of the communication and the computation aspects of these methods is presented. The effect of the boundary conditions on the parallel schemes is also discussed.

Multidirectional In Vivo Characterization of Skin Using Wiener Nonlinear Stochastic System Identification Techniques.

PubMed

Parker, Matthew D; Jones, Lynette A; Hunter, Ian W; Taberner, A J; Nash, M P; Nielsen, P M F

2017-01-01

A triaxial force-sensitive microrobot was developed to dynamically perturb skin in multiple deformation modes, in vivo. Wiener static nonlinear identification was used to extract the linear dynamics and static nonlinearity of the force-displacement behavior of skin. Stochastic input forces were applied to the volar forearm and thenar eminence of the hand, producing probe tip perturbations in indentation and tangential extension. Wiener static nonlinear approaches reproduced the resulting displacements with variances accounted for (VAF) ranging 94-97%, indicating a good fit to the data. These approaches provided VAF improvements of 0.1-3.4% over linear models. Thenar eminence stiffness measures were approximately twice those measured on the forearm. Damping was shown to be significantly higher on the palm, whereas the perturbed mass typically was lower. Coefficients of variation (CVs) for nonlinear parameters were assessed within and across individuals. Individual CVs ranged from 2% to 11% for indentation and from 2% to 19% for extension. Stochastic perturbations with incrementally increasing mean amplitudes were applied to the same test areas. Differences between full-scale and incremental reduced-scale perturbations were investigated. Different incremental preloading schemes were investigated. However, no significant difference in parameters was found between different incremental preloading schemes. Incremental schemes provided depth-dependent estimates of stiffness and damping, ranging from 300 N/m and 2 Ns/m, respectively, at the surface to 5 kN/m and 50 Ns/m at greater depths. The device and techniques used in this research have potential applications in areas, such as evaluating skincare products, assessing skin hydration, or analyzing wound healing.

Nonperturbative renormalization-group approach preserving the momentum dependence of correlation functions

NASA Astrophysics Data System (ADS)

Rose, F.; Dupuis, N.

2018-05-01

We present an approximation scheme of the nonperturbative renormalization group that preserves the momentum dependence of correlation functions. This approximation scheme can be seen as a simple improvement of the local potential approximation (LPA) where the derivative terms in the effective action are promoted to arbitrary momentum-dependent functions. As in the LPA, the only field dependence comes from the effective potential, which allows us to solve the renormalization-group equations at a relatively modest numerical cost (as compared, e.g., to the Blaizot-Mendéz-Galain-Wschebor approximation scheme). As an application we consider the two-dimensional quantum O(N ) model at zero temperature. We discuss not only the two-point correlation function but also higher-order correlation functions such as the scalar susceptibility (which allows for an investigation of the "Higgs" amplitude mode) and the conductivity. In particular, we show how, using Padé approximants to perform the analytic continuation i ωn→ω +i 0+ of imaginary frequency correlation functions χ (i ωn) computed numerically from the renormalization-group equations, one can obtain spectral functions in the real-frequency domain.

Dynamic quantum secret sharing by using d-dimensional GHZ state

NASA Astrophysics Data System (ADS)

Qin, Huawang; Dai, Yuewei

2017-03-01

Through generating the d-dimensional GHZ state in the Z-basis and measuring it in the X-basis, a dynamic quantum secret sharing scheme is proposed. In the proposed scheme, multiple participants can be added or deleted in one update period, and the shared secret does not need to be changed. The participants can be added or deleted by themselves, and the dealer does not need to be online. Compared to the existing schemes, the proposed scheme is more efficient and more practical.

Safe landing area determination for a Moon lander by reachability analysis

NASA Astrophysics Data System (ADS)

Arslantaş, Yunus Emre; Oehlschlägel, Thimo; Sagliano, Marco

2016-11-01

In the last decades developments in space technology paved the way to more challenging missions like asteroid mining, space tourism and human expansion into the Solar System. These missions result in difficult tasks such as guidance schemes for re-entry, landing on celestial bodies and implementation of large angle maneuvers for spacecraft. There is a need for a safety system to increase the robustness and success of these missions. Reachability analysis meets this requirement by obtaining the set of all achievable states for a dynamical system starting from an initial condition with given admissible control inputs of the system. This paper proposes an algorithm for the approximation of nonconvex reachable sets (RS) by using optimal control. Therefore subset of the state space is discretized by equidistant points and for each grid point a distance function is defined. This distance function acts as an objective function for a related optimal control problem (OCP). Each infinite dimensional OCP is transcribed into a finite dimensional Nonlinear Programming Problem (NLP) by using Pseudospectral Methods (PSM). Finally, the NLPs are solved using available tools resulting in approximated reachable sets with information about the states of the dynamical system at these grid points. The algorithm is applied on a generic Moon landing mission. The proposed method computes approximated reachable sets and the attainable safe landing region with information about propellant consumption and time.

Low-complexity and modulation-format-independent carrier phase estimation scheme using linear approximation for elastic optical networks

NASA Astrophysics Data System (ADS)

Yang, Tao; Chen, Xue; Shi, Sheping; Sun, Erkun; Shi, Chen

2018-03-01

We propose a low-complexity and modulation-format-independent carrier phase estimation (CPE) scheme based on two-stage modified blind phase search (MBPS) with linear approximation to compensate the phase noise of arbitrary m-ary quadrature amplitude modulation (m-QAM) signals in elastic optical networks (EONs). Comprehensive numerical simulations are carried out in the case that the highest possible modulation format in EONs is 256-QAM. The simulation results not only verify its advantages of higher estimation accuracy and modulation-format independence, i.e., universality, but also demonstrate that the implementation complexity is significantly reduced by at least one-fourth in comparison with the traditional BPS scheme. In addition, the proposed scheme shows similar laser linewidth tolerance with the traditional BPS scheme. The slightly better OSNR performance of the scheme is also experimentally validated for PM-QPSK and PM-16QAM systems, respectively. The coexistent advantages of low-complexity and modulation-format-independence could make the proposed scheme an attractive candidate for flexible receiver-side DSP unit in EONs.

Involution and Difference Schemes for the Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Gerdt, Vladimir P.; Blinkov, Yuri A.

In the present paper we consider the Navier-Stokes equations for the two-dimensional viscous incompressible fluid flows and apply to these equations our earlier designed general algorithmic approach to generation of finite-difference schemes. In doing so, we complete first the Navier-Stokes equations to involution by computing their Janet basis and discretize this basis by its conversion into the integral conservation law form. Then we again complete the obtained difference system to involution with eliminating the partial derivatives and extracting the minimal Gröbner basis from the Janet basis. The elements in the obtained difference Gröbner basis that do not contain partial derivatives of the dependent variables compose a conservative difference scheme. By exploiting arbitrariness in the numerical integration approximation we derive two finite-difference schemes that are similar to the classical scheme by Harlow and Welch. Each of the two schemes is characterized by a 5×5 stencil on an orthogonal and uniform grid. We also demonstrate how an inconsistent difference scheme with a 3×3 stencil is generated by an inappropriate numerical approximation of the underlying integrals.

Absence of Vacuum Induced Berry Phases without the Rotating Wave Approximation in Cavity QED

NASA Astrophysics Data System (ADS)

Larson, Jonas

2012-01-01

We revisit earlier studies on Berry phases suggested to appear in certain cavity QED settings. It has been especially argued that a nontrivial geometric phase is achievable even in the situation of no cavity photons. We, however, show that such results hinge on imposing the rotating wave approximation (RWA), while without the RWA no Berry phases occur in these schemes. A geometrical interpretation of our results is obtained by introducing semiclassical energy surfaces which in a simple way brings out the phase-space dynamics. With the RWA, a conical intersection between the surfaces emerges and encircling it gives rise to the Berry phase. Without the RWA, the conical intersection is absent and therefore the Berry phase vanishes. It is believed that this is a first example showing how the application of the RWA in the Jaynes-Cummings model may lead to false conclusions, regardless of the mutual strengths between the system parameters.

[Laser speckle suppression due to dynamic multiple scattering scheme introduced by oblique incidence].

PubMed

Xu, Mei-fang; Gao, Wen-hong; Shi, Yun-bo; Wang, Hao-quan; Du, Bin-bin

2014-06-01

Speckle suppression has been the research focus in laser display technology. In the present paper, the relation between multiple scattering and the size of speckle grains is established by analyzing the properties of speckle generated by the laser beam through SiO2 suspension. Combined with dynamic light scattering theory, laser speckle suppression due to dynamic multiple scattering scheme introduced by oblique incidence is proposed. A speckle suppression element consists of a static diffuser and a light pipe containing the water suspension of SiO2 microspheres with a diameter of 300 nm and a molar concentration of 3.0 x 10(-4) μm3, which is integrated with the laser display system. The laser beam with different incident angles into the SiO2 suspension affecting the contrast of the speckle images is analyzed by the experiments. The results demonstrate that the contrast of the speckle image can be reduced to 0.067 from 0.43 when the beam with the incident angle of approximately 8 degrees illuminates into the SiO2 suspension. The spatial average of speckle granules and the temporal average of speckle images were achieved by the proposed method, which improved the effect of speckle suppression. The proposed element for speckle suppression improved the reliability and reduced the cost of laser projection system, since no mechanical vibration is needed and it is convenient to integrate the element with the existing projection system.

Analytical approximation schemes for solving exact renormalization group equations in the local potential approximation

NASA Astrophysics Data System (ADS)

Bervillier, C.; Boisseau, B.; Giacomini, H.

2008-02-01

The relation between the Wilson-Polchinski and the Litim optimized ERGEs in the local potential approximation is studied with high accuracy using two different analytical approaches based on a field expansion: a recently proposed genuine analytical approximation scheme to two-point boundary value problems of ordinary differential equations, and a new one based on approximating the solution by generalized hypergeometric functions. A comparison with the numerical results obtained with the shooting method is made. A similar accuracy is reached in each case. Both two methods appear to be more efficient than the usual field expansions frequently used in the current studies of ERGEs (in particular for the Wilson-Polchinski case in the study of which they fail).

Delving Into Dissipative Quantum Dynamics: From Approximate to Numerically Exact Approaches

NASA Astrophysics Data System (ADS)

Chen, Hsing-Ta

In this thesis, I explore dissipative quantum dynamics of several prototypical model systems via various approaches, ranging from approximate to numerically exact schemes. In particular, in the realm of the approximate I explore the accuracy of Pade-resummed master equations and the fewest switches surface hopping (FSSH) algorithm for the spin-boson model, and non-crossing approximations (NCA) for the Anderson-Holstein model. Next, I develop new and exact Monte Carlo approaches and test them on the spin-boson model. I propose well-defined criteria for assessing the accuracy of Pade-resummed quantum master equations, which correctly demarcate the regions of parameter space where the Pade approximation is reliable. I continue the investigation of spin-boson dynamics by benchmark comparisons of the semiclassical FSSH algorithm to exact dynamics over a wide range of parameters. Despite small deviations from golden-rule scaling in the Marcus regime, standard surface hopping algorithm is found to be accurate over a large portion of parameter space. The inclusion of decoherence corrections via the augmented FSSH algorithm improves the accuracy of dynamical behavior compared to exact simulations, but the effects are generally not dramatic for the cases I consider. Next, I introduce new methods for numerically exact real-time simulation based on real-time diagrammatic Quantum Monte Carlo (dQMC) and the inchworm algorithm. These methods optimally recycle Monte Carlo information from earlier times to greatly suppress the dynamical sign problem. In the context of the spin-boson model, I formulate the inchworm expansion in two distinct ways: the first with respect to an expansion in the system-bath coupling and the second as an expansion in the diabatic coupling. In addition, a cumulant version of the inchworm Monte Carlo method is motivated by the latter expansion, which allows for further suppression of the growth of the sign error. I provide a comprehensive comparison of the performance of the inchworm Monte Carlo algorithms to other exact methodologies as well as a discussion of the relative advantages and disadvantages of each. Finally, I investigate the dynamical interplay between the electron-electron interaction and the electron-phonon coupling within the Anderson-Holstein model via two complementary NCAs: the first is constructed around the weak-coupling limit and the second around the polaron limit. The influence of phonons on spectral and transport properties is explored in equilibrium, for non-equilibrium steady state and for transient dynamics after a quench. I find the two NCAs disagree in nontrivial ways, indicating that more reliable approaches to the problem are needed. The complementary frameworks used here pave the way for numerically exact methods based on inchworm dQMC algorithms capable of treating open systems simultaneously coupled to multiple fermionic and bosonic baths.

Key Management Scheme Based on Route Planning of Mobile Sink in Wireless Sensor Networks.

PubMed

Zhang, Ying; Liang, Jixing; Zheng, Bingxin; Jiang, Shengming; Chen, Wei

2016-01-29

In many wireless sensor network application scenarios the key management scheme with a Mobile Sink (MS) should be fully investigated. This paper proposes a key management scheme based on dynamic clustering and optimal-routing choice of MS. The concept of Traveling Salesman Problem with Neighbor areas (TSPN) in dynamic clustering for data exchange is proposed, and the selection probability is used in MS route planning. The proposed scheme extends static key management to dynamic key management by considering the dynamic clustering and mobility of MSs, which can effectively balance the total energy consumption during the activities. Considering the different resources available to the member nodes and sink node, the session key between cluster head and MS is established by modified an ECC encryption with Diffie-Hellman key exchange (ECDH) algorithm and the session key between member node and cluster head is built with a binary symmetric polynomial. By analyzing the security of data storage, data transfer and the mechanism of dynamic key management, the proposed scheme has more advantages to help improve the resilience of the key management system of the network on the premise of satisfying higher connectivity and storage efficiency.

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

NASA Astrophysics Data System (ADS)

Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello; Tuckerman, Mark E.

2017-12-01

Path integral-based methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, including path-integral molecular dynamics, which allows for the calculation of quantum statistical properties, and ring-polymer and centroid molecular dynamics, which allow the calculation of approximate quantum dynamical properties. To this end, we derive a new integration algorithm that also makes use of multiple time-stepping. The scheme is validated via adaptive classical-path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.

An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

NASA Astrophysics Data System (ADS)

Miao, Linling; Young, Charles D.; Sing, Charles E.

2017-07-01

Brownian Dynamics (BD) simulations are a standard tool for understanding the dynamics of polymers in and out of equilibrium. Quantitative comparison can be made to rheological measurements of dilute polymer solutions, as well as direct visual observations of fluorescently labeled DNA. The primary computational challenge with BD is the expensive calculation of hydrodynamic interactions (HI), which are necessary to capture physically realistic dynamics. The full HI calculation, performed via a Cholesky decomposition every time step, scales with the length of the polymer as O(N3). This limits the calculation to a few hundred simulated particles. A number of approximations in the literature can lower this scaling to O(N2 - N2.25), and explicit solvent methods scale as O(N); however both incur a significant constant per-time step computational cost. Despite this progress, there remains a need for new or alternative methods of calculating hydrodynamic interactions; large polymer chains or semidilute polymer solutions remain computationally expensive. In this paper, we introduce an alternative method for calculating approximate hydrodynamic interactions. Our method relies on an iterative scheme to establish self-consistency between a hydrodynamic matrix that is averaged over simulation and the hydrodynamic matrix used to run the simulation. Comparison to standard BD simulation and polymer theory results demonstrates that this method quantitatively captures both equilibrium and steady-state dynamics after only a few iterations. The use of an averaged hydrodynamic matrix allows the computationally expensive Brownian noise calculation to be performed infrequently, so that it is no longer the bottleneck of the simulation calculations. We also investigate limitations of this conformational averaging approach in ring polymers.

Structural and parameteric uncertainty quantification in cloud microphysics parameterization schemes

NASA Astrophysics Data System (ADS)

van Lier-Walqui, M.; Morrison, H.; Kumjian, M. R.; Prat, O. P.; Martinkus, C.

2017-12-01

Atmospheric model parameterization schemes employ approximations to represent the effects of unresolved processes. These approximations are a source of error in forecasts, caused in part by considerable uncertainty about the optimal value of parameters within each scheme -- parameteric uncertainty. Furthermore, there is uncertainty regarding the best choice of the overarching structure of the parameterization scheme -- structrual uncertainty. Parameter estimation can constrain the first, but may struggle with the second because structural choices are typically discrete. We address this problem in the context of cloud microphysics parameterization schemes by creating a flexible framework wherein structural and parametric uncertainties can be simultaneously constrained. Our scheme makes no assuptions about drop size distribution shape or the functional form of parametrized process rate terms. Instead, these uncertainties are constrained by observations using a Markov Chain Monte Carlo sampler within a Bayesian inference framework. Our scheme, the Bayesian Observationally-constrained Statistical-physical Scheme (BOSS), has flexibility to predict various sets of prognostic drop size distribution moments as well as varying complexity of process rate formulations. We compare idealized probabilistic forecasts from versions of BOSS with varying levels of structural complexity. This work has applications in ensemble forecasts with model physics uncertainty, data assimilation, and cloud microphysics process studies.

Assessment of numerical methods for the solution of fluid dynamics equations for nonlinear resonance systems

NASA Technical Reports Server (NTRS)

Przekwas, A. J.; Yang, H. Q.

1989-01-01

The capability of accurate nonlinear flow analysis of resonance systems is essential in many problems, including combustion instability. Classical numerical schemes are either too diffusive or too dispersive especially for transient problems. In the last few years, significant progress has been made in the numerical methods for flows with shocks. The objective was to assess advanced shock capturing schemes on transient flows. Several numerical schemes were tested including TVD, MUSCL, ENO, FCT, and Riemann Solver Godunov type schemes. A systematic assessment was performed on scalar transport, Burgers' and gas dynamic problems. Several shock capturing schemes are compared on fast transient resonant pipe flow problems. A system of 1-D nonlinear hyperbolic gas dynamics equations is solved to predict propagation of finite amplitude waves, the wave steepening, formation, propagation, and reflection of shocks for several hundred wave cycles. It is shown that high accuracy schemes can be used for direct, exact nonlinear analysis of combustion instability problems, preserving high harmonic energy content for long periods of time.

Dynamic Bandwidth Allocation with Effective Utilization of Polling Interval over WDM/TDM PON

NASA Astrophysics Data System (ADS)

Ni, Cuiping; Gan, Chaoqin; Gao, Ziyue

2014-12-01

WDM/TDM (wavelength-division multiplexing/time-division multiplexing) PON (passive optical network) appears to be an attractive solution for the next generation optical access networks. Dynamic bandwidth allocation (DBA) plays a crucial role in efficiently and fairly allocating the bandwidth among all users in WDM/TDM PON. In this paper, two dynamic bandwidth allocation schemes (DBA1 and DBA2) are proposed to eliminate the idle time of polling cycles (i.e. polling interval), improve bandwidth utilization and make full use of bandwidth resources. The two DBA schemes adjust the time slot of sending request information and make fair scheduling among users to achieve the effective utilization of polling interval in WDM/TDM PON. The simulation and theoretical analyses verify that the proposed schemes outperform the conventional DBA scheme. We also make comparisons between the two schemes in terms of bandwidth utilization and average packet delay to further demonstrate the effectiveness of the scheme of DBA2.

From Sub-basin to Grid Scale Soil Moisture Disaggregation in SMART, A Semi-distributed Hydrologic Modeling Framework

NASA Astrophysics Data System (ADS)

Ajami, H.; Sharma, A.

2016-12-01

A computationally efficient, semi-distributed hydrologic modeling framework is developed to simulate water balance at a catchment scale. The Soil Moisture and Runoff simulation Toolkit (SMART) is based upon the delineation of contiguous and topologically connected Hydrologic Response Units (HRUs). In SMART, HRUs are delineated using thresholds obtained from topographic and geomorphic analysis of a catchment, and simulation elements are distributed cross sections or equivalent cross sections (ECS) delineated in first order sub-basins. ECSs are formulated by aggregating topographic and physiographic properties of the part or entire first order sub-basins to further reduce computational time in SMART. Previous investigations using SMART have shown that temporal dynamics of soil moisture are well captured at a HRU level using the ECS delineation approach. However, spatial variability of soil moisture within a given HRU is ignored. Here, we examined a number of disaggregation schemes for soil moisture distribution in each HRU. The disaggregation schemes are either based on topographic based indices or a covariance matrix obtained from distributed soil moisture simulations. To assess the performance of the disaggregation schemes, soil moisture simulations from an integrated land surface-groundwater model, ParFlow.CLM in Baldry sub-catchment, Australia are used. ParFlow is a variably saturated sub-surface flow model that is coupled to the Common Land Model (CLM). Our results illustrate that the statistical disaggregation scheme performs better than the methods based on topographic data in approximating soil moisture distribution at a 60m scale. Moreover, the statistical disaggregation scheme maintains temporal correlation of simulated daily soil moisture while preserves the mean sub-basin soil moisture. Future work is focused on assessing the performance of this scheme in catchments with various topographic and climate settings.

An Immersed-Boundary Method for Fluid-Structure Interaction in the Human Larynx

NASA Astrophysics Data System (ADS)

Luo, Haoxiang; Zheng, Xudong; Mittal, Rajat; Bielamowicz, Steven

2006-11-01

We describe a novel and accurate computational methodology for modeling the airflow and vocal fold dynamics in human larynx. The model is useful in helping us gain deeper insight into the complicated bio-physics of phonation, and may have potential clinical application in design and placement of synthetic implant in vocal fold surgery. The numerical solution of the airflow employs a previously developed immersed-boundary solver. However, in order to incorporate the vocal fold into the model, we have developed a new immersed-boundary method that can simulate the dynamics of the multi-layered, viscoelastic solids. In this method, a finite-difference scheme is used to approximate the derivatives and ghost cells are defined near the boundary. To impose the traction boundary condition, a third-order polynomial is obtained using the weighted least squares fitting to approximate the function locally. Like its analogue for the flow solver, this immersed-boundary method for the solids has the advantage of simple grid generation, and may be easily implemented on parallel computers. In the talk, we will present the simulation results on both the specified vocal fold motion and the flow-induced vocal fold vibration. Supported by NIDCD Grant R01 DC007125-01A1.

Resonance in the dynamics of chemical systems simulated by the implicit midpoint scheme

NASA Astrophysics Data System (ADS)

Mandziuk, Margaret; Schlick, Tamar

1995-05-01

The numerical behavior of the symplectic, implicit midpoint method with a wide range of integration timesteps is examined through an application to a diatomic molecule governed by a Morse potential. Our oscillator with a 12.6 fs period exhibits notable, integrator induced, timestep- ( Δt) dependent resonances and we predict approximate values of Δt where they will occur. The particular case of a third-order resonance ( Δt ≈ 7 fs here) leads to instability, and higher-order resonances ( n = 4, 5) to large energetic fluctuations and/or corrupted phase diagrams. Significantly, for Δt > 10 fs the energy errors remain bound.

A graph-theoretical representation of multiphoton resonance processes in superconducting quantum circuits

DOE PAGES

Jooya, Hossein Z.; Reihani, Kamran; Chu, Shih-I

2016-11-21

We propose a graph-theoretical formalism to study generic circuit quantum electrodynamics systems consisting of a two level qubit coupled with a single-mode resonator in arbitrary coupling strength regimes beyond rotating-wave approximation. We define colored-weighted graphs, and introduce different products between them to investigate the dynamics of superconducting qubits in transverse, longitudinal, and bidirectional coupling schemes. In conclusion, the intuitive and predictive picture provided by this method, and the simplicity of the mathematical construction, are demonstrated with some numerical studies of the multiphoton resonance processes and quantum interference phenomena for the superconducting qubit systems driven by intense ac fields.

Theory of wing rock

NASA Technical Reports Server (NTRS)

Hsu, C. H.; Lan, C. E.

1984-01-01

A theory is developed for predicting wing rock characteristics. From available data, it can be concluded that wing rock is triggered by flow asymmetries, developed by negative or weakly positive roll damping, and sustained by nonlinear aerodynamic roll damping. A new nonlinear aerodynamic model that includes all essential aerodynamic nonlinearities is developed. The Beecham-Titchener method is applied to obtain approximate analytic solutions for the amplitude and frequency of the limit cycle based on the three degree-of-freedom equations of motion. An iterative scheme is developed to calculate the average aerodynamic derivatives and dynamic characteristics at limit cycle conditions. Good agreement between theoretical and experimental results is obtained.

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

NASA Astrophysics Data System (ADS)

Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

2018-03-01

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

Overview of the relevant CFD work at Thiokol Corporation

NASA Technical Reports Server (NTRS)

Chwalowski, Pawel; Loh, Hai-Tien

1992-01-01

An in-house developed proprietary advanced computational fluid dynamics code called SHARP (Trademark) is a primary tool for many flow simulations and design analyses. The SHARP code is a time dependent, two dimensional (2-D) axisymmetric numerical solution technique for the compressible Navier-Stokes equations. The solution technique in SHARP uses a vectorizable implicit, second order accurate in time and space, finite volume scheme based on an upwind flux-difference splitting of a Roe-type approximated Riemann solver, Van Leer's flux vector splitting, and a fourth order artificial dissipation scheme with a preconditioning to accelerate the flow solution. Turbulence is simulated by an algebraic model, and ultimately the kappa-epsilon model. Some other capabilities of the code are 2-D two-phase Lagrangian particle tracking and cell blockages. Extensive development and testing has been conducted on the 3-D version of the code with flow, combustion, and turbulence interactions. The emphasis here is on the specific applications of SHARP in Solid Rocket Motor design. Information is given in viewgraph form.

Tensor methodology and computational geometry in direct computational experiments in fluid mechanics

NASA Astrophysics Data System (ADS)

Degtyarev, Alexander; Khramushin, Vasily; Shichkina, Julia

2017-07-01

The paper considers a generalized functional and algorithmic construction of direct computational experiments in fluid dynamics. Notation of tensor mathematics is naturally embedded in the finite - element operation in the construction of numerical schemes. Large fluid particle, which have a finite size, its own weight, internal displacement and deformation is considered as an elementary computing object. Tensor representation of computational objects becomes strait linear and uniquely approximation of elementary volumes and fluid particles inside them. The proposed approach allows the use of explicit numerical scheme, which is an important condition for increasing the efficiency of the algorithms developed by numerical procedures with natural parallelism. It is shown that advantages of the proposed approach are achieved among them by considering representation of large particles of a continuous medium motion in dual coordinate systems and computing operations in the projections of these two coordinate systems with direct and inverse transformations. So new method for mathematical representation and synthesis of computational experiment based on large particle method is proposed.

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

Adaptive Fuzzy Bounded Control for Consensus of Multiple Strict-Feedback Nonlinear Systems.

PubMed

Wang, Wei; Tong, Shaocheng

2018-02-01

This paper studies the adaptive fuzzy bounded control problem for leader-follower multiagent systems, where each follower is modeled by the uncertain nonlinear strict-feedback system. Combining the fuzzy approximation with the dynamic surface control, an adaptive fuzzy control scheme is developed to guarantee the output consensus of all agents under directed communication topologies. Different from the existing results, the bounds of the control inputs are known as a priori, and they can be determined by the feedback control gains. To realize smooth and fast learning, a predictor is introduced to estimate each error surface, and the corresponding predictor error is employed to learn the optimal fuzzy parameter vector. It is proved that the developed adaptive fuzzy control scheme guarantees the uniformly ultimate boundedness of the closed-loop systems, and the tracking error converges to a small neighborhood of the origin. The simulation results and comparisons are provided to show the validity of the control strategy presented in this paper.

Idealized Simulations of a Squall Line from the MC3E Field Campaign Applying Three Bin Microphysics Schemes: Dynamic and Thermodynamic Structure

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

Xue, Lulin; Fan, Jiwen; Lebo, Zachary J.

The squall line event on May 20, 2011, during the Midlatitude Continental Convective Clouds (MC3E) field campaign has been simulated by three bin (spectral) microphysics schemes coupled into the Weather Research and Forecasting (WRF) model. Semi-idealized three-dimensional simulations driven by temperature and moisture profiles acquired by a radiosonde released in the pre-convection environment at 1200 UTC in Morris, Oklahoma show that each scheme produced a squall line with features broadly consistent with the observed storm characteristics. However, substantial differences in the details of the simulated dynamic and thermodynamic structure are evident. These differences are attributed to different algorithms and numericalmore » representations of microphysical processes, assumptions of the hydrometeor processes and properties, especially ice particle mass, density, and terminal velocity relationships with size, and the resulting interactions between the microphysics, cold pool, and dynamics. This study shows that different bin microphysics schemes, designed to be conceptually more realistic and thus arguably more accurate than bulk microphysics schemes, still simulate a wide spread of microphysical, thermodynamic, and dynamic characteristics of a squall line, qualitatively similar to the spread of squall line characteristics using various bulk schemes. Future work may focus on improving the representation of ice particle properties in bin schemes to reduce this uncertainty and using the similar assumptions for all schemes to isolate the impact of physics from numerics.« less

A higher order numerical method for time fractional partial differential equations with nonsmooth data

NASA Astrophysics Data System (ADS)

Xing, Yanyuan; Yan, Yubin

2018-03-01

Gao et al. [11] (2014) introduced a numerical scheme to approximate the Caputo fractional derivative with the convergence rate O (k 3 - α), 0 < α < 1 by directly approximating the integer-order derivative with some finite difference quotients in the definition of the Caputo fractional derivative, see also Lv and Xu [20] (2016), where k is the time step size. Under the assumption that the solution of the time fractional partial differential equation is sufficiently smooth, Lv and Xu [20] (2016) proved by using energy method that the corresponding numerical method for solving time fractional partial differential equation has the convergence rate O (k 3 - α), 0 < α < 1 uniformly with respect to the time variable t. However, in general the solution of the time fractional partial differential equation has low regularity and in this case the numerical method fails to have the convergence rate O (k 3 - α), 0 < α < 1 uniformly with respect to the time variable t. In this paper, we first obtain a similar approximation scheme to the Riemann-Liouville fractional derivative with the convergence rate O (k 3 - α), 0 < α < 1 as in Gao et al. [11] (2014) by approximating the Hadamard finite-part integral with the piecewise quadratic interpolation polynomials. Based on this scheme, we introduce a time discretization scheme to approximate the time fractional partial differential equation and show by using Laplace transform methods that the time discretization scheme has the convergence rate O (k 3 - α), 0 < α < 1 for any fixed tn > 0 for smooth and nonsmooth data in both homogeneous and inhomogeneous cases. Numerical examples are given to show that the theoretical results are consistent with the numerical results.

Bounds on stochastic chemical kinetic systems at steady state

NASA Astrophysics Data System (ADS)

Dowdy, Garrett R.; Barton, Paul I.

2018-02-01

The method of moments has been proposed as a potential means to reduce the dimensionality of the chemical master equation (CME) appearing in stochastic chemical kinetics. However, attempts to apply the method of moments to the CME usually result in the so-called closure problem. Several authors have proposed moment closure schemes, which allow them to obtain approximations of quantities of interest, such as the mean molecular count for each species. However, these approximations have the dissatisfying feature that they come with no error bounds. This paper presents a fundamentally different approach to the closure problem in stochastic chemical kinetics. Instead of making an approximation to compute a single number for the quantity of interest, we calculate mathematically rigorous bounds on this quantity by solving semidefinite programs. These bounds provide a check on the validity of the moment closure approximations and are in some cases so tight that they effectively provide the desired quantity. In this paper, the bounded quantities of interest are the mean molecular count for each species, the variance in this count, and the probability that the count lies in an arbitrary interval. At present, we consider only steady-state probability distributions, intending to discuss the dynamic problem in a future publication.

Renormalization scheme dependence of high-order perturbative QCD predictions

NASA Astrophysics Data System (ADS)

Ma, Yang; Wu, Xing-Gang

2018-02-01

Conventionally, one adopts typical momentum flow of a physical observable as the renormalization scale for its perturbative QCD (pQCD) approximant. This simple treatment leads to renormalization scheme-and-scale ambiguities due to the renormalization scheme and scale dependence of the strong coupling and the perturbative coefficients do not exactly cancel at any fixed order. It is believed that those ambiguities will be softened by including more higher-order terms. In the paper, to show how the renormalization scheme dependence changes when more loop terms have been included, we discuss the sensitivity of pQCD prediction on the scheme parameters by using the scheme-dependent {βm ≥2}-terms. We adopt two four-loop examples, e+e-→hadrons and τ decays into hadrons, for detailed analysis. Our results show that under the conventional scale setting, by including more-and-more loop terms, the scheme dependence of the pQCD prediction cannot be reduced as efficiently as that of the scale dependence. Thus a proper scale-setting approach should be important to reduce the scheme dependence. We observe that the principle of minimum sensitivity could be such a scale-setting approach, which provides a practical way to achieve optimal scheme and scale by requiring the pQCD approximate be independent to the "unphysical" theoretical conventions.

A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

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

Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

2014-01-01

Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N 3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix,more » based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.« less

40 CFR 761.316 - Interpreting PCB concentration measurements resulting from this sampling scheme.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Interpreting PCB concentration measurements resulting from this sampling scheme. 761.316 Section 761.316 Protection of Environment... scheme. (a) For an individual sample taken from an approximately 1 meter square portion of the entire...

Density functional theory for d- and f-electron materials and compounds

DOE PAGES

Mattson, Ann E.; Wills, John M.

2016-02-12

Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystemmore » functional scheme is one of the few schemes that can still be used for constructing functional approximations.« less

Fourth order Douglas implicit scheme for solving three dimension reaction diffusion equation with non-linear source term

NASA Astrophysics Data System (ADS)

Hasnain, Shahid; Saqib, Muhammad; Mashat, Daoud Suleiman

2017-07-01

This research paper represents a numerical approximation to non-linear three dimension reaction diffusion equation with non-linear source term from population genetics. Since various initial and boundary value problems exist in three dimension reaction diffusion phenomena, which are studied numerically by different numerical methods, here we use finite difference schemes (Alternating Direction Implicit and Fourth Order Douglas Implicit) to approximate the solution. Accuracy is studied in term of L2, L∞ and relative error norms by random selected grids along time levels for comparison with analytical results. The test example demonstrates the accuracy, efficiency and versatility of the proposed schemes. Numerical results showed that Fourth Order Douglas Implicit scheme is very efficient and reliable for solving 3-D non-linear reaction diffusion equation.

Implicit approximate-factorization schemes for the low-frequency transonic equation

NASA Technical Reports Server (NTRS)

Ballhaus, W. F.; Steger, J. L.

1975-01-01

Two- and three-level implicit finite-difference algorithms for the low-frequency transonic small disturbance-equation are constructed using approximate factorization techniques. The schemes are unconditionally stable for the model linear problem. For nonlinear mixed flows, the schemes maintain stability by the use of conservatively switched difference operators for which stability is maintained only if shock propagation is restricted to be less than one spatial grid point per time step. The shock-capturing properties of the schemes were studied for various shock motions that might be encountered in problems of engineering interest. Computed results for a model airfoil problem that produces a flow field similar to that about a helicopter rotor in forward flight show the development of a shock wave and its subsequent propagation upstream off the front of the airfoil.

High-Order Semi-Discrete Central-Upwind Schemes for Multi-Dimensional Hamilton-Jacobi Equations

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron; Biegel, Bran R. (Technical Monitor)

2002-01-01

We present high-order semi-discrete central-upwind numerical schemes for approximating solutions of multi-dimensional Hamilton-Jacobi (HJ) equations. This scheme is based on the use of fifth-order central interpolants like those developed in [1], in fluxes presented in [3]. These interpolants use the weighted essentially nonoscillatory (WENO) approach to avoid spurious oscillations near singularities, and become "central-upwind" in the semi-discrete limit. This scheme provides numerical approximations whose error is as much as an order of magnitude smaller than those in previous WENO-based fifth-order methods [2, 1]. Thee results are discussed via examples in one, two and three dimensions. We also pregnant explicit N-dimensional formulas for the fluxes, discuss their monotonicity and tl!e connection between this method and that in [2].

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure.

PubMed

Muhlestein, Michael B; Haberman, Michael R

2016-08-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed.

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure

PubMed Central

Haberman, Michael R.

2016-01-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed. PMID:27616932

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure

NASA Astrophysics Data System (ADS)

Muhlestein, Michael B.; Haberman, Michael R.

2016-08-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

A Class of High-Resolution Explicit and Implicit Shock-Capturing Methods

NASA Technical Reports Server (NTRS)

Yee, H. C.

1994-01-01

The development of shock-capturing finite difference methods for hyperbolic conservation laws has been a rapidly growing area for the last decade. Many of the fundamental concepts, state-of-the-art developments and applications to fluid dynamics problems can only be found in meeting proceedings, scientific journals and internal reports. This paper attempts to give a unified and generalized formulation of a class of high-resolution, explicit and implicit shock capturing methods, and to illustrate their versatility in various steady and unsteady complex shock waves, perfect gases, equilibrium real gases and nonequilibrium flow computations. These numerical methods are formulated for the purpose of ease and efficient implementation into a practical computer code. The various constructions of high-resolution shock-capturing methods fall nicely into the present framework and a computer code can be implemented with the various methods as separate modules. Included is a systematic overview of the basic design principle of the various related numerical methods. Special emphasis will be on the construction of the basic nonlinear, spatially second and third-order schemes for nonlinear scalar hyperbolic conservation laws and the methods of extending these nonlinear scalar schemes to nonlinear systems via the approximate Riemann solvers and flux-vector splitting approaches. Generalization of these methods to efficiently include real gases and large systems of nonequilibrium flows will be discussed. Some perbolic conservation laws to problems containing stiff source terms and terms and shock waves are also included. The performance of some of these schemes is illustrated by numerical examples for one-, two- and three-dimensional gas-dynamics problems. The use of the Lax-Friedrichs numerical flux to obtain high-resolution shock-capturing schemes is generalized. This method can be extended to nonlinear systems of equations without the use of Riemann solvers or flux-vector splitting approaches and thus provides a large savings for multidimensional, equilibrium real gases and nonequilibrium flow computations.

Robust Synchronization Schemes for Dynamic Channel Environments

NASA Technical Reports Server (NTRS)

Xiong, Fugin

2003-01-01

Professor Xiong will investigate robust synchronization schemes for dynamic channel environment. A sliding window will be investigated for symbol timing synchronizer and an open loop carrier estimator for carrier synchronization. Matlab/Simulink will be used for modeling and simulations.

Turing pattern dynamics and adaptive discretization for a super-diffusive Lotka-Volterra model.

PubMed

Bendahmane, Mostafa; Ruiz-Baier, Ricardo; Tian, Canrong

2016-05-01

In this paper we analyze the effects of introducing the fractional-in-space operator into a Lotka-Volterra competitive model describing population super-diffusion. First, we study how cross super-diffusion influences the formation of spatial patterns: a linear stability analysis is carried out, showing that cross super-diffusion triggers Turing instabilities, whereas classical (self) super-diffusion does not. In addition we perform a weakly nonlinear analysis yielding a system of amplitude equations, whose study shows the stability of Turing steady states. A second goal of this contribution is to propose a fully adaptive multiresolution finite volume method that employs shifted Grünwald gradient approximations, and which is tailored for a larger class of systems involving fractional diffusion operators. The scheme is aimed at efficient dynamic mesh adaptation and substantial savings in computational burden. A numerical simulation of the model was performed near the instability boundaries, confirming the behavior predicted by our analysis.

Incorporation of interfacial roughness into recursion matrix formalism of dynamical X-ray diffraction in multilayers and superlattices.

PubMed

Lobach, Ihar; Benediktovitch, Andrei; Ulyanenkov, Alexander

2017-06-01

Diffraction in multilayers in the presence of interfacial roughness is studied theoretically, the roughness being considered as a transition layer. Exact (within the framework of the two-beam dynamical diffraction theory) differential equations for field amplitudes in a crystalline structure with varying properties along its surface normal are obtained. An iterative scheme for approximate solution of the equations is developed. The presented approach to interfacial roughness is incorporated into the recursion matrix formalism in a way that obviates possible numerical problems. Fitting of the experimental rocking curve is performed in order to test the possibility of reconstructing the roughness value from a diffraction scan. The developed algorithm works substantially faster than the traditional approach to dealing with a transition layer (dividing it into a finite number of thin lamellae). Calculations by the proposed approach are only two to three times longer than calculations for corresponding structures with ideally sharp interfaces.

Learning and tuning fuzzy logic controllers through reinforcements.

PubMed

Berenji, H R; Khedkar, P

1992-01-01

A method for learning and tuning a fuzzy logic controller based on reinforcements from a dynamic system is presented. It is shown that: the generalized approximate-reasoning-based intelligent control (GARIC) architecture learns and tunes a fuzzy logic controller even when only weak reinforcement, such as a binary failure signal, is available; introduces a new conjunction operator in computing the rule strengths of fuzzy control rules; introduces a new localized mean of maximum (LMOM) method in combining the conclusions of several firing control rules; and learns to produce real-valued control actions. Learning is achieved by integrating fuzzy inference into a feedforward network, which can then adaptively improve performance by using gradient descent methods. The GARIC architecture is applied to a cart-pole balancing system and demonstrates significant improvements in terms of the speed of learning and robustness to changes in the dynamic system's parameters over previous schemes for cart-pole balancing.

Functional expansion representations of artificial neural networks

NASA Technical Reports Server (NTRS)

Gray, W. Steven

1992-01-01

In the past few years, significant interest has developed in using artificial neural networks to model and control nonlinear dynamical systems. While there exists many proposed schemes for accomplishing this and a wealth of supporting empirical results, most approaches to date tend to be ad hoc in nature and rely mainly on heuristic justifications. The purpose of this project was to further develop some analytical tools for representing nonlinear discrete-time input-output systems, which when applied to neural networks would give insight on architecture selection, pruning strategies, and learning algorithms. A long term goal is to determine in what sense, if any, a neural network can be used as a universal approximator for nonliner input-output maps with memory (i.e., realized by a dynamical system). This property is well known for the case of static or memoryless input-output maps. The general architecture under consideration in this project was a single-input, single-output recurrent feedforward network.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

A vehicle stability control strategy with adaptive neural network sliding mode theory based on system uncertainty approximation

NASA Astrophysics Data System (ADS)

Ji, Xuewu; He, Xiangkun; Lv, Chen; Liu, Yahui; Wu, Jian

2018-06-01

Modelling uncertainty, parameter variation and unknown external disturbance are the major concerns in the development of an advanced controller for vehicle stability at the limits of handling. Sliding mode control (SMC) method has proved to be robust against parameter variation and unknown external disturbance with satisfactory tracking performance. But modelling uncertainty, such as errors caused in model simplification, is inevitable in model-based controller design, resulting in lowered control quality. The adaptive radial basis function network (ARBFN) can effectively improve the control performance against large system uncertainty by learning to approximate arbitrary nonlinear functions and ensure the global asymptotic stability of the closed-loop system. In this paper, a novel vehicle dynamics stability control strategy is proposed using the adaptive radial basis function network sliding mode control (ARBFN-SMC) to learn system uncertainty and eliminate its adverse effects. This strategy adopts a hierarchical control structure which consists of reference model layer, yaw moment control layer, braking torque allocation layer and executive layer. Co-simulation using MATLAB/Simulink and AMESim is conducted on a verified 15-DOF nonlinear vehicle system model with the integrated-electro-hydraulic brake system (I-EHB) actuator in a Sine With Dwell manoeuvre. The simulation results show that ARBFN-SMC scheme exhibits superior stability and tracking performance in different running conditions compared with SMC scheme.

Implementation of an approximate self-energy correction scheme in the orthogonalized linear combination of atomic orbitals method of band-structure calculations

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

Gu, Z.; Ching, W.Y.

Based on the Sterne-Inkson model for the self-energy correction to the single-particle energy in the local-density approximation (LDA), we have implemented an approximate energy-dependent and [bold k]-dependent [ital GW] correction scheme to the orthogonalized linear combination of atomic orbital-based local-density calculation for insulators. In contrast to the approach of Jenkins, Srivastava, and Inkson, we evaluate the on-site exchange integrals using the LDA Bloch functions throughout the Brillouin zone. By using a [bold k]-weighted band gap [ital E][sub [ital g

Autonomous learning by simple dynamical systems with delayed feedback.

PubMed

Kaluza, Pablo; Mikhailov, Alexander S

2014-09-01

A general scheme for the construction of dynamical systems able to learn generation of the desired kinds of dynamics through adjustment of their internal structure is proposed. The scheme involves intrinsic time-delayed feedback to steer the dynamics towards the target performance. As an example, a system of coupled phase oscillators, which can, by changing the weights of connections between its elements, evolve to a dynamical state with the prescribed (low or high) synchronization level, is considered and investigated.

Fourth-order convergence of a compact scheme for the one-dimensional biharmonic equation

NASA Astrophysics Data System (ADS)

Fishelov, D.; Ben-Artzi, M.; Croisille, J.-P.

2012-09-01

The convergence of a fourth-order compact scheme to the one-dimensional biharmonic problem is established in the case of general Dirichlet boundary conditions. The compact scheme invokes value of the unknown function as well as Pade approximations of its first-order derivative. Using the Pade approximation allows us to approximate the first-order derivative within fourth-order accuracy. However, although the truncation error of the discrete biharmonic scheme is of fourth-order at interior point, the truncation error drops to first-order at near-boundary points. Nonetheless, we prove that the scheme retains its fourth-order (optimal) accuracy. This is done by a careful inspection of the matrix elements of the discrete biharmonic operator. A number of numerical examples corroborate this effect. We also present a study of the eigenvalue problem uxxxx = νu. We compute and display the eigenvalues and the eigenfunctions related to the continuous and the discrete problems. By the positivity of the eigenvalues, one can deduce the stability of of the related time-dependent problem ut = -uxxxx. In addition, we study the eigenvalue problem uxxxx = νuxx. This is related to the stability of the linear time-dependent equation uxxt = νuxxxx. Its continuous and discrete eigenvalues and eigenfunction (or eigenvectors) are computed and displayed graphically.

Suppression of chaos via control of energy flow

NASA Astrophysics Data System (ADS)

Guo, Shengli; Ma, Jun; Alsaedi, Ahmed

2018-03-01

Continuous energy supply is critical and important to support oscillating behaviour; otherwise, the oscillator will die. For nonlinear and chaotic circuits, enough energy supply is also important to keep electric devices working. In this paper, Hamilton energy is calculated for dimensionless dynamical system (e.g., the chaotic Lorenz system) using Helmholtz's theorem. The Hamilton energy is considered as a new variable and then the dynamical system is controlled by using the scheme of energy feedback. It is found that chaos can be suppressed even when intermittent feedback scheme is applied. This scheme is effective to control chaos and to stabilise other dynamical systems.

Adaptive control schemes for improving dynamic performance of efficiency-optimized induction motor drives.

PubMed

Kumar, Navneet; Raj Chelliah, Thanga; Srivastava, S P

2015-07-01

Model Based Control (MBC) is one of the energy optimal controllers used in vector-controlled Induction Motor (IM) for controlling the excitation of motor in accordance with torque and speed. MBC offers energy conservation especially at part-load operation, but it creates ripples in torque and speed during load transition, leading to poor dynamic performance of the drive. This study investigates the opportunity for improving dynamic performance of a three-phase IM operating with MBC and proposes three control schemes: (i) MBC with a low pass filter (ii) torque producing current (iqs) injection in the output of speed controller (iii) Variable Structure Speed Controller (VSSC). The pre and post operation of MBC during load transition is also analyzed. The dynamic performance of a 1-hp, three-phase squirrel-cage IM with mine-hoist load diagram is tested. Test results are provided for the conventional field-oriented (constant flux) control and MBC (adjustable excitation) with proposed schemes. The effectiveness of proposed schemes is also illustrated for parametric variations. The test results and subsequent analysis confer that the motor dynamics improves significantly with all three proposed schemes in terms of overshoot/undershoot peak amplitude of torque and DC link power in addition to energy saving during load transitions. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Computational plasticity algorithm for particle dynamics simulations

NASA Astrophysics Data System (ADS)

Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

2018-01-01

The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.

Numerical methods for incompressible viscous flows with engineering applications

NASA Technical Reports Server (NTRS)

Rose, M. E.; Ash, R. L.

1988-01-01

A numerical scheme has been developed to solve the incompressible, 3-D Navier-Stokes equations using velocity-vorticity variables. This report summarizes the development of the numerical approximation schemes for the divergence and curl of the velocity vector fields and the development of compact schemes for handling boundary and initial boundary value problems.

EXPERIMENTAL AND MODEL-COMPUTED AREA AVERAGED VERTICAL PROFILES OF WIND SPEED FOR EVALUATION OF MESOSCALE URBAN CANOPY SCHEMES

EPA Science Inventory

Numerous urban canopy schemes have recently been developed for mesoscale models in order to approximate the drag and turbulent production effects of a city on the air flow. However, little data exists by which to evaluate the efficacy of the schemes since "area-averaged&quo...

Fourth-order numerical solutions of diffusion equation by using SOR method with Crank-Nicolson approach

NASA Astrophysics Data System (ADS)

Muhiddin, F. A.; Sulaiman, J.

2017-09-01

The aim of this paper is to investigate the effectiveness of the Successive Over-Relaxation (SOR) iterative method by using the fourth-order Crank-Nicolson (CN) discretization scheme to derive a five-point Crank-Nicolson approximation equation in order to solve diffusion equation. From this approximation equation, clearly, it can be shown that corresponding system of five-point approximation equations can be generated and then solved iteratively. In order to access the performance results of the proposed iterative method with the fourth-order CN scheme, another point iterative method which is Gauss-Seidel (GS), also presented as a reference method. Finally the numerical results obtained from the use of the fourth-order CN discretization scheme, it can be pointed out that the SOR iterative method is superior in terms of number of iterations, execution time, and maximum absolute error.

A novel Kinetic Monte Carlo algorithm for Non-Equilibrium Simulations

NASA Astrophysics Data System (ADS)

Jha, Prateek; Kuzovkov, Vladimir; Grzybowski, Bartosz; Olvera de La Cruz, Monica

2012-02-01

We have developed an off-lattice kinetic Monte Carlo simulation scheme for reaction-diffusion problems in soft matter systems. The definition of transition probabilities in the Monte Carlo scheme are taken identical to the transition rates in a renormalized master equation of the diffusion process and match that of the Glauber dynamics of Ising model. Our scheme provides several advantages over the Brownian dynamics technique for non-equilibrium simulations. Since particle displacements are accepted/rejected in a Monte Carlo fashion as opposed to moving particles following a stochastic equation of motion, nonphysical movements (e.g., violation of a hard core assumption) are not possible (these moves have zero acceptance). Further, the absence of a stochastic ``noise'' term resolves the computational difficulties associated with generating statistically independent trajectories with definitive mean properties. Finally, since the timestep is independent of the magnitude of the interaction forces, much longer time-steps can be employed than Brownian dynamics. We discuss the applications of this scheme for dynamic self-assembly of photo-switchable nanoparticles and dynamical problems in polymeric systems.

Asymptotic analysis of discrete schemes for non-equilibrium radiation diffusion

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

Cui, Xia, E-mail: cui_xia@iapcm.ac.cn; Yuan, Guang-wei; Shen, Zhi-jun

Motivated by providing well-behaved fully discrete schemes in practice, this paper extends the asymptotic analysis on time integration methods for non-equilibrium radiation diffusion in [2] to space discretizations. Therein studies were carried out on a two-temperature model with Larsen's flux-limited diffusion operator, both the implicitly balanced (IB) and linearly implicit (LI) methods were shown asymptotic-preserving. In this paper, we focus on asymptotic analysis for space discrete schemes in dimensions one and two. First, in construction of the schemes, in contrast to traditional first-order approximations, asymmetric second-order accurate spatial approximations are devised for flux-limiters on boundary, and discrete schemes with second-ordermore » accuracy on global spatial domain are acquired consequently. Then by employing formal asymptotic analysis, the first-order asymptotic-preserving property for these schemes and furthermore for the fully discrete schemes is shown. Finally, with the help of manufactured solutions, numerical tests are performed, which demonstrate quantitatively the fully discrete schemes with IB time evolution indeed have the accuracy and asymptotic convergence as theory predicts, hence are well qualified for both non-equilibrium and equilibrium radiation diffusion. - Highlights: • Provide AP fully discrete schemes for non-equilibrium radiation diffusion. • Propose second order accurate schemes by asymmetric approach for boundary flux-limiter. • Show first order AP property of spatially and fully discrete schemes with IB evolution. • Devise subtle artificial solutions; verify accuracy and AP property quantitatively. • Ideas can be generalized to 3-dimensional problems and higher order implicit schemes.« less

An optimal implicit staggered-grid finite-difference scheme based on the modified Taylor-series expansion with minimax approximation method for elastic modeling

NASA Astrophysics Data System (ADS)

Yang, Lei; Yan, Hongyong; Liu, Hong

2017-03-01

Implicit staggered-grid finite-difference (ISFD) scheme is competitive for its great accuracy and stability, whereas its coefficients are conventionally determined by the Taylor-series expansion (TE) method, leading to a loss in numerical precision. In this paper, we modify the TE method using the minimax approximation (MA), and propose a new optimal ISFD scheme based on the modified TE (MTE) with MA method. The new ISFD scheme takes the advantage of the TE method that guarantees great accuracy at small wavenumbers, and keeps the property of the MA method that keeps the numerical errors within a limited bound at the same time. Thus, it leads to great accuracy for numerical solution of the wave equations. We derive the optimal ISFD coefficients by applying the new method to the construction of the objective function, and using a Remez algorithm to minimize its maximum. Numerical analysis is made in comparison with the conventional TE-based ISFD scheme, indicating that the MTE-based ISFD scheme with appropriate parameters can widen the wavenumber range with high accuracy, and achieve greater precision than the conventional ISFD scheme. The numerical modeling results also demonstrate that the MTE-based ISFD scheme performs well in elastic wave simulation, and is more efficient than the conventional ISFD scheme for elastic modeling.

Automated Dynamic Demand Response Implementation on a Micro-grid

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

Kuppannagari, Sanmukh R.; Kannan, Rajgopal; Chelmis, Charalampos

In this paper, we describe a system for real-time automated Dynamic and Sustainable Demand Response with sparse data consumption prediction implemented on the University of Southern California campus microgrid. Supply side approaches to resolving energy supply-load imbalance do not work at high levels of renewable energy penetration. Dynamic Demand Response (D 2R) is a widely used demand-side technique to dynamically adjust electricity consumption during peak load periods. Our D 2R system consists of accurate machine learning based energy consumption forecasting models that work with sparse data coupled with fast and sustainable load curtailment optimization algorithms that provide the ability tomore » dynamically adapt to changing supply-load imbalances in near real-time. Our Sustainable DR (SDR) algorithms attempt to distribute customer curtailment evenly across sub-intervals during a DR event and avoid expensive demand peaks during a few sub-intervals. It also ensures that each customer is penalized fairly in order to achieve the targeted curtailment. We develop near linear-time constant-factor approximation algorithms along with Polynomial Time Approximation Schemes (PTAS) for SDR curtailment that minimizes the curtailment error defined as the difference between the target and achieved curtailment values. Our SDR curtailment problem is formulated as an Integer Linear Program that optimally matches customers to curtailment strategies during a DR event while also explicitly accounting for customer strategy switching overhead as a constraint. We demonstrate the results of our D 2R system using real data from experiments performed on the USC smartgrid and show that 1) our prediction algorithms can very accurately predict energy consumption even with noisy or missing data and 2) our curtailment algorithms deliver DR with extremely low curtailment errors in the 0.01-0.05 kWh range.« less

One-dimensional high-order compact method for solving Euler's equations

NASA Astrophysics Data System (ADS)

Mohamad, M. A. H.; Basri, S.; Basuno, B.

2012-06-01

In the field of computational fluid dynamics, many numerical algorithms have been developed to simulate inviscid, compressible flows problems. Among those most famous and relevant are based on flux vector splitting and Godunov-type schemes. Previously, this system was developed through computational studies by Mawlood [1]. However the new test cases for compressible flows, the shock tube problems namely the receding flow and shock waves were not investigated before by Mawlood [1]. Thus, the objective of this study is to develop a high-order compact (HOC) finite difference solver for onedimensional Euler equation. Before developing the solver, a detailed investigation was conducted to assess the performance of the basic third-order compact central discretization schemes. Spatial discretization of the Euler equation is based on flux-vector splitting. From this observation, discretization of the convective flux terms of the Euler equation is based on a hybrid flux-vector splitting, known as the advection upstream splitting method (AUSM) scheme which combines the accuracy of flux-difference splitting and the robustness of flux-vector splitting. The AUSM scheme is based on the third-order compact scheme to the approximate finite difference equation was completely analyzed consequently. In one-dimensional problem for the first order schemes, an explicit method is adopted by using time integration method. In addition to that, development and modification of source code for the one-dimensional flow is validated with four test cases namely, unsteady shock tube, quasi-one-dimensional supersonic-subsonic nozzle flow, receding flow and shock waves in shock tubes. From these results, it was also carried out to ensure that the definition of Riemann problem can be identified. Further analysis had also been done in comparing the characteristic of AUSM scheme against experimental results, obtained from previous works and also comparative analysis with computational results generated by van Leer, KFVS and AUSMPW schemes. Furthermore, there is a remarkable improvement with the extension of the AUSM scheme from first-order to third-order accuracy in terms of shocks, contact discontinuities and rarefaction waves.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Fast optical cooling of nanomechanical cantilever with the dynamical Zeeman effect.

PubMed

Zhang, Jian-Qi; Zhang, Shuo; Zou, Jin-Hua; Chen, Liang; Yang, Wen; Li, Yong; Feng, Mang

2013-12-02

We propose an efficient optical electromagnetically induced transparency (EIT) cooling scheme for a cantilever with a nitrogen-vacancy center attached in a non-uniform magnetic field using dynamical Zeeman effect. In our scheme, the Zeeman effect combined with the quantum interference effect enhances the desired cooling transition and suppresses the undesired heating transitions. As a result, the cantilever can be cooled down to nearly the vibrational ground state under realistic experimental conditions within a short time. This efficient optical EIT cooling scheme can be reduced to the typical EIT cooling scheme under special conditions.

Approximation of Optimal Infinite Dimensional Compensators for Flexible Structures

NASA Technical Reports Server (NTRS)

Gibson, J. S.; Mingori, D. L.; Adamian, A.; Jabbari, F.

1985-01-01

The infinite dimensional compensator for a large class of flexible structures, modeled as distributed systems are discussed, as well as an approximation scheme for designing finite dimensional compensators to approximate the infinite dimensional compensator. The approximation scheme is applied to develop a compensator for a space antenna model based on wrap-rib antennas being built currently. While the present model has been simplified, it retains the salient features of rigid body modes and several distributed components of different characteristics. The control and estimator gains are represented by functional gains, which provide graphical representations of the control and estimator laws. These functional gains also indicate the convergence of the finite dimensional compensators and show which modes the optimal compensator ignores.

A Regional Model for Malaria Vector Developmental Habitats Evaluated Using Explicit, Pond-Resolving Surface Hydrology Simulations.

PubMed

Asare, Ernest Ohene; Tompkins, Adrian Mark; Bomblies, Arne

2016-01-01

Dynamical malaria models can relate precipitation to the availability of vector breeding sites using simple models of surface hydrology. Here, a revised scheme is developed for the VECTRI malaria model, which is evaluated alongside the default scheme using a two year simulation by HYDREMATS, a 10 metre resolution, village-scale model that explicitly simulates individual ponds. Despite the simplicity of the two VECTRI surface hydrology parametrization schemes, they can reproduce the sub-seasonal evolution of fractional water coverage. Calibration of the model parameters is required to simulate the mean pond fraction correctly. The default VECTRI model tended to overestimate water fraction in periods subject to light rainfall events and underestimate it during periods of intense rainfall. This systematic error was improved in the revised scheme by including the a parametrization for surface run-off, such that light rainfall below the initial abstraction threshold does not contribute to ponds. After calibration of the pond model, the VECTRI model was able to simulate vector densities that compared well to the detailed agent based model contained in HYDREMATS without further parameter adjustment. Substituting local rain-gauge data with satellite-retrieved precipitation gave a reasonable approximation, raising the prospects for regional malaria simulations even in data sparse regions. However, further improvements could be made if a method can be derived to calibrate the key hydrology parameters of the pond model in each grid cell location, possibly also incorporating slope and soil texture.

A Regional Model for Malaria Vector Developmental Habitats Evaluated Using Explicit, Pond-Resolving Surface Hydrology Simulations

PubMed Central

Asare, Ernest Ohene; Tompkins, Adrian Mark; Bomblies, Arne

2016-01-01

Dynamical malaria models can relate precipitation to the availability of vector breeding sites using simple models of surface hydrology. Here, a revised scheme is developed for the VECTRI malaria model, which is evaluated alongside the default scheme using a two year simulation by HYDREMATS, a 10 metre resolution, village-scale model that explicitly simulates individual ponds. Despite the simplicity of the two VECTRI surface hydrology parametrization schemes, they can reproduce the sub-seasonal evolution of fractional water coverage. Calibration of the model parameters is required to simulate the mean pond fraction correctly. The default VECTRI model tended to overestimate water fraction in periods subject to light rainfall events and underestimate it during periods of intense rainfall. This systematic error was improved in the revised scheme by including the a parametrization for surface run-off, such that light rainfall below the initial abstraction threshold does not contribute to ponds. After calibration of the pond model, the VECTRI model was able to simulate vector densities that compared well to the detailed agent based model contained in HYDREMATS without further parameter adjustment. Substituting local rain-gauge data with satellite-retrieved precipitation gave a reasonable approximation, raising the prospects for regional malaria simulations even in data sparse regions. However, further improvements could be made if a method can be derived to calibrate the key hydrology parameters of the pond model in each grid cell location, possibly also incorporating slope and soil texture. PMID:27003834

Autonomous Guidance Strategy for Spacecraft Formations and Reconfiguration Maneuvers

NASA Astrophysics Data System (ADS)

Wahl, Theodore P.

A guidance strategy for autonomous spacecraft formation reconfiguration maneuvers is presented. The guidance strategy is presented as an algorithm that solves the linked assignment and delivery problems. The assignment problem is the task of assigning the member spacecraft of the formation to their new positions in the desired formation geometry. The guidance algorithm uses an auction process (also called an "auction algorithm''), presented in the dissertation, to solve the assignment problem. The auction uses the estimated maneuver and time of flight costs between the spacecraft and targets to create assignments which minimize a specific "expense'' function for the formation. The delivery problem is the task of delivering the spacecraft to their assigned positions, and it is addressed through one of two guidance schemes described in this work. The first is a delivery scheme based on artificial potential function (APF) guidance. APF guidance uses the relative distances between the spacecraft, targets, and any obstacles to design maneuvers based on gradients of potential fields. The second delivery scheme is based on model predictive control (MPC); this method uses a model of the system dynamics to plan a series of maneuvers designed to minimize a unique cost function. The guidance algorithm uses an analytic linearized approximation of the relative orbital dynamics, the Yamanaka-Ankersen state transition matrix, in the auction process and in both delivery methods. The proposed guidance strategy is successful, in simulations, in autonomously assigning the members of the formation to new positions and in delivering the spacecraft to these new positions safely using both delivery methods. This guidance algorithm can serve as the basis for future autonomous guidance strategies for spacecraft formation missions.

Testing higher-order Lagrangian perturbation theory against numerical simulations. 2: Hierarchical models

NASA Technical Reports Server (NTRS)

Melott, A. L.; Buchert, T.; Weib, A. G.

1995-01-01

We present results showing an improvement of the accuracy of perturbation theory as applied to cosmological structure formation for a useful range of scales. The Lagrangian theory of gravitational instability of Friedmann-Lemaitre cosmogonies is compared with numerical simulations. We study the dynamics of hierarchical models as a second step. In the first step we analyzed the performance of the Lagrangian schemes for pancake models, the difference being that in the latter models the initial power spectrum is truncated. This work probed the quasi-linear and weakly non-linear regimes. We here explore whether the results found for pancake models carry over to hierarchical models which are evolved deeply into the non-linear regime. We smooth the initial data by using a variety of filter types and filter scales in order to determine the optimal performance of the analytical models, as has been done for the 'Zel'dovich-approximation' - hereafter TZA - in previous work. We find that for spectra with negative power-index the second-order scheme performs considerably better than TZA in terms of statistics which probe the dynamics, and slightly better in terms of low-order statistics like the power-spectrum. However, in contrast to the results found for pancake models, where the higher-order schemes get worse than TZA at late non-linear stages and on small scales, we here find that the second-order model is as robust as TZA, retaining the improvement at later stages and on smaller scales. In view of these results we expect that the second-order truncated Lagrangian model is especially useful for the modelling of standard dark matter models such as Hot-, Cold-, and Mixed-Dark-Matter.

Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture

NASA Astrophysics Data System (ADS)

Mozafari, Elham; Alling, Björn; Belov, Maxim P.; Abrikosov, Igor A.

2018-01-01

Using the disordered local moments approach in combination with the ab initio molecular dynamics method, we simulate the behavior of a paramagnetic phase of NiO at finite temperatures to investigate the effect of magnetic disorder, thermal expansion, and lattice vibrations on its electronic structure. In addition, we study its lattice dynamics. We verify the reliability of our theoretical scheme via comparison of our results with available experiment and earlier theoretical studies carried out within static approximations. We present the phonon dispersion relations for the paramagnetic rock-salt (B1) phase of NiO and demonstrate that it is dynamically stable. We observe that including the magnetic disorder to simulate the paramagnetic phase has a small yet visible effect on the band gap. The amplitude of the local magnetic moment of Ni ions from our calculations for both antiferromagnetic and paramagnetic phases agree well with other theoretical and experimental values. We demonstrate that the increase of temperature up to 1000 K does not affect the electronic structure strongly. Taking into account the lattice vibrations and thermal expansion at higher temperatures have a major impact on the electronic structure, reducing the band gap from ˜3.5 eV at 600 K to ˜2.5 eV at 2000 K. We conclude that static lattice approximations can be safely employed in simulations of the paramagnetic state of NiO up to relatively high temperatures (˜1000 K), but as we get closer to the melting temperature vibrational effects become quite large and therefore should be included in the calculations.

COMPARISON OF IMPLICIT SCHEMES TO SOLVE EQUATIONS OF RADIATION HYDRODYNAMICS WITH A FLUX-LIMITED DIFFUSION APPROXIMATION: NEWTON–RAPHSON, OPERATOR SPLITTING, AND LINEARIZATION

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

Tetsu, Hiroyuki; Nakamoto, Taishi, E-mail: h.tetsu@geo.titech.ac.jp

Radiation is an important process of energy transport, a force, and a basis for synthetic observations, so radiation hydrodynamics (RHD) calculations have occupied an important place in astrophysics. However, although the progress in computational technology is remarkable, their high numerical cost is still a persistent problem. In this work, we compare the following schemes used to solve the nonlinear simultaneous equations of an RHD algorithm with the flux-limited diffusion approximation: the Newton–Raphson (NR) method, operator splitting, and linearization (LIN), from the perspective of the computational cost involved. For operator splitting, in addition to the traditional simple operator splitting (SOS) scheme,more » we examined the scheme developed by Douglas and Rachford (DROS). We solve three test problems (the thermal relaxation mode, the relaxation and the propagation of linear waves, and radiating shock) using these schemes and then compare their dependence on the time step size. As a result, we find the conditions of the time step size necessary for adopting each scheme. The LIN scheme is superior to other schemes if the ratio of radiation pressure to gas pressure is sufficiently low. On the other hand, DROS can be the most efficient scheme if the ratio is high. Although the NR scheme can be adopted independently of the regime, especially in a problem that involves optically thin regions, the convergence tends to be worse. In all cases, SOS is not practical.« less

Buffer Management Simulation in ATM Networks

NASA Technical Reports Server (NTRS)

Yaprak, E.; Xiao, Y.; Chronopoulos, A.; Chow, E.; Anneberg, L.

1998-01-01

This paper presents a simulation of a new dynamic buffer allocation management scheme in ATM networks. To achieve this objective, an algorithm that detects congestion and updates the dynamic buffer allocation scheme was developed for the OPNET simulation package via the creation of a new ATM module.

Dispersion-relation-preserving finite difference schemes for computational acoustics

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.; Webb, Jay C.

1993-01-01

Time-marching dispersion-relation-preserving (DRP) schemes can be constructed by optimizing the finite difference approximations of the space and time derivatives in wave number and frequency space. A set of radiation and outflow boundary conditions compatible with the DRP schemes is constructed, and a sequence of numerical simulations is conducted to test the effectiveness of the DRP schemes and the radiation and outflow boundary conditions. Close agreement with the exact solutions is obtained.

Numerical solution of nonlinear partial differential equations of mixed type. [finite difference approximation

NASA Technical Reports Server (NTRS)

Jameson, A.

1976-01-01

A review is presented of some recently developed numerical methods for the solution of nonlinear equations of mixed type. The methods considered use finite difference approximations to the differential equation. Central difference formulas are employed in the subsonic zone and upwind difference formulas are used in the supersonic zone. The relaxation method for the small disturbance equation is discussed and a description is given of difference schemes for the potential flow equation in quasi-linear form. Attention is also given to difference schemes for the potential flow equation in conservation form, the analysis of relaxation schemes by the time dependent analogy, the accelerated iterative method, and three-dimensional calculations.

New numerical approximation of fractional derivative with non-local and non-singular kernel: Application to chaotic models

NASA Astrophysics Data System (ADS)

Toufik, Mekkaoui; Atangana, Abdon

2017-10-01

Recently a new concept of fractional differentiation with non-local and non-singular kernel was introduced in order to extend the limitations of the conventional Riemann-Liouville and Caputo fractional derivatives. A new numerical scheme has been developed, in this paper, for the newly established fractional differentiation. We present in general the error analysis. The new numerical scheme was applied to solve linear and non-linear fractional differential equations. We do not need a predictor-corrector to have an efficient algorithm, in this method. The comparison of approximate and exact solutions leaves no doubt believing that, the new numerical scheme is very efficient and converges toward exact solution very rapidly.

Tunable multiphoton Rabi oscillations in an electronic spin system

NASA Astrophysics Data System (ADS)

Bertaina, S.; Groll, N.; Chen, L.; Chiorescu, I.

2011-10-01

We report on multiphoton Rabi oscillations and controlled tuning of a multilevel system at room temperature (S=5/2 for Mn2+:MgO) in and out of a quasiharmonic level configuration. The anisotropy is much smaller than the Zeeman splittings, e.g., the six-level scheme shows only a small deviation from an equidistant diagram. This allows us to tune the spin dynamics by compensating for the cubic anisotropy with either a precise static-field orientation or a microwave field intensity. Using the rotating-frame approximation, the experiments are explained very well by both an analytical model and a generalized numerical model. The calculated multiphoton Rabi frequencies are in excellent agreement with the experimental data.

Chemical vapor deposition fluid flow simulation modelling tool

NASA Technical Reports Server (NTRS)

Bullister, Edward T.

1992-01-01

Accurate numerical simulation of chemical vapor deposition (CVD) processes requires a general purpose computational fluid dynamics package combined with specialized capabilities for high temperature chemistry. In this report, we describe the implementation of these specialized capabilities in the spectral element code NEKTON. The thermal expansion of the gases involved is shown to be accurately approximated by the low Mach number perturbation expansion of the incompressible Navier-Stokes equations. The radiative heat transfer between multiple interacting radiating surfaces is shown to be tractable using the method of Gebhart. The disparate rates of reaction and diffusion in CVD processes are calculated via a point-implicit time integration scheme. We demonstrate the use above capabilities on prototypical CVD applications.

Calculational Schemes in GUTs

NASA Astrophysics Data System (ADS)

Kounnas, Costas

The following sections are included: * Introduction * Mass Spectrum in a Spontaneously Broken-Theory SU(5) - Minimal Model * Renormalization and Renormalization Group Equation (R.G.E.) * Step Approximation and Decoupling Theorem * Notion of the Effective Coupling Constant * First Estimation of MX, α(MX) and sin2θ(MW) * Renormalization Properties and Photon-Z Mixing * β-Function Definitions * Threshold Functions and Decoupling Theorem * MX-Determination * Proton Lifetime * sin2θ(μ)-Determination * Quark-Lepton Mass Relations (mb/mτ) * Overview of the Conventional GUTs - Hierarchy Problem * Stability of Hierarchy - Supersymmetric GUTS * Cosmologically Acceptable SUSY GUT Models * Radiative Breaking of SU(2) × U(1) — MW/MX Hierarchy Generation * No Scale Supergravity Models^{56,57} Dynamical Determination of M_{B}-M_{F} * Conclusion * References

Modeling hemodynamics in intracranial aneurysms: Comparing accuracy of CFD solvers based on finite element and finite volume schemes.

PubMed

Botti, Lorenzo; Paliwal, Nikhil; Conti, Pierangelo; Antiga, Luca; Meng, Hui

2018-06-01

Image-based computational fluid dynamics (CFD) has shown potential to aid in the clinical management of intracranial aneurysms (IAs) but its adoption in the clinical practice has been missing, partially due to lack of accuracy assessment and sensitivity analysis. To numerically solve the flow-governing equations CFD solvers generally rely on two spatial discretization schemes: Finite Volume (FV) and Finite Element (FE). Since increasingly accurate numerical solutions are obtained by different means, accuracies and computational costs of FV and FE formulations cannot be compared directly. To this end, in this study we benchmark two representative CFD solvers in simulating flow in a patient-specific IA model: (1) ANSYS Fluent, a commercial FV-based solver and (2) VMTKLab multidGetto, a discontinuous Galerkin (dG) FE-based solver. The FV solver's accuracy is improved by increasing the spatial mesh resolution (134k, 1.1m, 8.6m and 68.5m tetrahedral element meshes). The dGFE solver accuracy is increased by increasing the degree of polynomials (first, second, third and fourth degree) on the base 134k tetrahedral element mesh. Solutions from best FV and dGFE approximations are used as baseline for error quantification. On average, velocity errors for second-best approximations are approximately 1cm/s for a [0,125]cm/s velocity magnitude field. Results show that high-order dGFE provide better accuracy per degree of freedom but worse accuracy per Jacobian non-zero entry as compared to FV. Cross-comparison of velocity errors demonstrates asymptotic convergence of both solvers to the same numerical solution. Nevertheless, the discrepancy between under-resolved velocity fields suggests that mesh independence is reached following different paths. This article is protected by copyright. All rights reserved.

Verlet scheme non-conservativeness for simulation of spherical particles collisional dynamics and method of its compensation

NASA Astrophysics Data System (ADS)

Savin, Andrei V.; Smirnov, Petr G.

2018-05-01

Simulation of collisional dynamics of a large ensemble of monodisperse particles by the method of discrete elements is considered. Verle scheme is used for integration of the equations of motion. Non-conservativeness of the finite-difference scheme is discovered depending on the time step, which is equivalent to a pure-numerical energy source appearance in the process of collision. Compensation method for the source is proposed and tested.

Adaptive Detection and ISI Mitigation for Mobile Molecular Communication.

PubMed

Chang, Ge; Lin, Lin; Yan, Hao

2018-03-01

Current studies on modulation and detection schemes in molecular communication mainly focus on the scenarios with static transmitters and receivers. However, mobile molecular communication is needed in many envisioned applications, such as target tracking and drug delivery. Until now, investigations about mobile molecular communication have been limited. In this paper, a static transmitter and a mobile bacterium-based receiver performing random walk are considered. In this mobile scenario, the channel impulse response changes due to the dynamic change of the distance between the transmitter and the receiver. Detection schemes based on fixed distance fail in signal detection in such a scenario. Furthermore, the intersymbol interference (ISI) effect becomes more complex due to the dynamic character of the signal which makes the estimation and mitigation of the ISI even more difficult. In this paper, an adaptive ISI mitigation method and two adaptive detection schemes are proposed for this mobile scenario. In the proposed scheme, adaptive ISI mitigation, estimation of dynamic distance, and the corresponding impulse response reconstruction are performed in each symbol interval. Based on the dynamic channel impulse response in each interval, two adaptive detection schemes, concentration-based adaptive threshold detection and peak-time-based adaptive detection, are proposed for signal detection. Simulations demonstrate that the ISI effect is significantly reduced and the adaptive detection schemes are reliable and robust for mobile molecular communication.

Perfect Detection of Spikes in the Linear Sub-threshold Dynamics of Point Neurons

PubMed Central

Krishnan, Jeyashree; Porta Mana, PierGianLuca; Helias, Moritz; Diesmann, Markus; Di Napoli, Edoardo

2018-01-01

Spiking neuronal networks are usually simulated with one of three main schemes: the classical time-driven and event-driven schemes, and the more recent hybrid scheme. All three schemes evolve the state of a neuron through a series of checkpoints: equally spaced in the first scheme and determined neuron-wise by spike events in the latter two. The time-driven and the hybrid scheme determine whether the membrane potential of a neuron crosses a threshold at the end of the time interval between consecutive checkpoints. Threshold crossing can, however, occur within the interval even if this test is negative. Spikes can therefore be missed. The present work offers an alternative geometric point of view on neuronal dynamics, and derives, implements, and benchmarks a method for perfect retrospective spike detection. This method can be applied to neuron models with affine or linear subthreshold dynamics. The idea behind the method is to propagate the threshold with a time-inverted dynamics, testing whether the threshold crosses the neuron state to be evolved, rather than vice versa. Algebraically this translates into a set of inequalities necessary and sufficient for threshold crossing. This test is slower than the imperfect one, but can be optimized in several ways. Comparison confirms earlier results that the imperfect tests rarely miss spikes (less than a fraction 1/108 of missed spikes) in biologically relevant settings. PMID:29379430

Action versus Result-Oriented Schemes in a Grassland Agroecosystem: A Dynamic Modelling Approach

PubMed Central

Sabatier, Rodolphe; Doyen, Luc; Tichit, Muriel

2012-01-01

Effects of agri-environment schemes (AES) on biodiversity remain controversial. While most AES are action-oriented, result-oriented and habitat-oriented schemes have recently been proposed as a solution to improve AES efficiency. The objective of this study was to compare action-oriented, habitat-oriented and result-oriented schemes in terms of ecological and productive performance as well as in terms of management flexibility. We developed a dynamic modelling approach based on the viable control framework to carry out a long term assessment of the three schemes in a grassland agroecosystem. The model explicitly links grazed grassland dynamics to bird population dynamics. It is applied to lapwing conservation in wet grasslands in France. We ran the model to assess the three AES scenarios. The model revealed the grazing strategies respecting ecological and productive constraints specific to each scheme. Grazing strategies were assessed by both their ecological and productive performance. The viable control approach made it possible to obtain the whole set of viable grazing strategies and therefore to quantify the management flexibility of the grassland agroecosystem. Our results showed that habitat and result-oriented scenarios led to much higher ecological performance than the action-oriented one. Differences in both ecological and productive performance between the habitat and result-oriented scenarios were limited. Flexibility of the grassland agroecosystem in the result-oriented scenario was much higher than in that of habitat-oriented scenario. Our model confirms the higher flexibility as well as the better ecological and productive performance of result-oriented schemes. A larger use of result-oriented schemes in conservation may also allow farmers to adapt their management to local conditions and to climatic variations. PMID:22496746

An efficient and secure dynamic ID-based authentication scheme for telecare medical information systems.

PubMed

Chen, Hung-Ming; Lo, Jung-Wen; Yeh, Chang-Kuo

2012-12-01

The rapidly increased availability of always-on broadband telecommunication environments and lower-cost vital signs monitoring devices bring the advantages of telemedicine directly into the patient's home. Hence, the control of access to remote medical servers' resources has become a crucial challenge. A secure authentication scheme between the medical server and remote users is therefore needed to safeguard data integrity, confidentiality and to ensure availability. Recently, many authentication schemes that use low-cost mobile devices have been proposed to meet these requirements. In contrast to previous schemes, Khan et al. proposed a dynamic ID-based remote user authentication scheme that reduces computational complexity and includes features such as a provision for the revocation of lost or stolen smart cards and a time expiry check for the authentication process. However, Khan et al.'s scheme has some security drawbacks. To remedy theses, this study proposes an enhanced authentication scheme that overcomes the weaknesses inherent in Khan et al.'s scheme and demonstrated this scheme is more secure and robust for use in a telecare medical information system.

Wavelength-Scanning SPR Imaging Sensors Based on an Acousto-Optic Tunable Filter and a White Light Laser

PubMed Central

Zeng, Youjun; Wang, Lei; Wu, Shu-Yuen; He, Jianan; Qu, Junle; Li, Xuejin; Ho, Ho-Pui; Gu, Dayong; Gao, Bruce Zhi; Shao, Yonghong

2017-01-01

A fast surface plasmon resonance (SPR) imaging biosensor system based on wavelength interrogation using an acousto-optic tunable filter (AOTF) and a white light laser is presented. The system combines the merits of a wide-dynamic detection range and high sensitivity offered by the spectral approach with multiplexed high-throughput data collection and a two-dimensional (2D) biosensor array. The key feature is the use of AOTF to realize wavelength scan from a white laser source and thus to achieve fast tracking of the SPR dip movement caused by target molecules binding to the sensor surface. Experimental results show that the system is capable of completing a SPR dip measurement within 0.35 s. To the best of our knowledge, this is the fastest time ever reported in the literature for imaging spectral interrogation. Based on a spectral window with a width of approximately 100 nm, a dynamic detection range and resolution of 4.63 × 10−2 refractive index unit (RIU) and 1.27 × 10−6 RIU achieved in a 2D-array sensor is reported here. The spectral SPR imaging sensor scheme has the capability of performing fast high-throughput detection of biomolecular interactions from 2D sensor arrays. The design has no mechanical moving parts, thus making the scheme completely solid-state. PMID:28067766

Isochronal Ice Sheet Model: a New Approach to Tracer Transport by Explicitly Tracing Accumulation Layers

NASA Astrophysics Data System (ADS)

Born, A.; Stocker, T. F.

2014-12-01

The long, high-resolution and largely undisturbed depositional record of polar ice sheets is one of the greatest resources in paleoclimate research. The vertical profile of isotopic and other geochemical tracers provides a full history of depositional and dynamical variations. Numerical simulations of this archive could afford great advances both in the interpretation of these tracers as well as to help improve ice sheet models themselves, as show successful implementations in oceanography and atmospheric dynamics. However, due to the slow advection velocities, tracer modeling in ice sheets is particularly prone to numerical diffusion, thwarting efforts that employ straightforward solutions. Previous attemps to circumvent this issue follow conceptually and computationally extensive approaches that augment traditional Eulerian models of ice flow with a semi-Lagrangian tracer scheme (e.g. Clarke et al., QSR, 2005). Here, we propose a new vertical discretization for ice sheet models that eliminates numerical diffusion entirely. Vertical motion through the model mesh is avoided by mimicking the real-world ice flow as a thinning of underlying layers (see figure). A new layer is added to the surface at equidistant time intervals (isochronally). Therefore, each layer is uniquely identified with an age. Horizontal motion follows the shallow ice approximation using an implicit numerical scheme. Vertical diffusion of heat which is physically desirable is also solved implicitly. A simulation of a two-dimensional section through the Greenland ice sheet will be discussed.

An improved approximate network blocking probability model for all-optical WDM Networks with heterogeneous link capacities

NASA Astrophysics Data System (ADS)

Khan, Akhtar Nawaz

2017-11-01

Currently, analytical models are used to compute approximate blocking probabilities in opaque and all-optical WDM networks with the homogeneous link capacities. Existing analytical models can also be extended to opaque WDM networking with heterogeneous link capacities due to the wavelength conversion at each switch node. However, existing analytical models cannot be utilized for all-optical WDM networking with heterogeneous structure of link capacities due to the wavelength continuity constraint and unequal numbers of wavelength channels on different links. In this work, a mathematical model is extended for computing approximate network blocking probabilities in heterogeneous all-optical WDM networks in which the path blocking is dominated by the link along the path with fewer number of wavelength channels. A wavelength assignment scheme is also proposed for dynamic traffic, termed as last-fit-first wavelength assignment, in which a wavelength channel with maximum index is assigned first to a lightpath request. Due to heterogeneous structure of link capacities and the wavelength continuity constraint, the wavelength channels with maximum indexes are utilized for minimum hop routes. Similarly, the wavelength channels with minimum indexes are utilized for multi-hop routes between source and destination pairs. The proposed scheme has lower blocking probability values compared to the existing heuristic for wavelength assignments. Finally, numerical results are computed in different network scenarios which are approximately equal to values obtained from simulations. Since January 2016, he is serving as Head of Department and an Assistant Professor in the Department of Electrical Engineering at UET, Peshawar-Jalozai Campus, Pakistan. From May 2013 to June 2015, he served Department of Telecommunication Engineering as an Assistant Professor at UET, Peshawar-Mardan Campus, Pakistan. He also worked as an International Internship scholar in the Fukuda Laboratory, National Institute of Informatics, Tokyo, Japan on the topic large-scale simulation for internet topology analysis. His research interests include design and analysis of optical WDM networks, network algorithms, network routing, and network resource optimization problems.

Asymmetry in band widening and quasiparticle lifetimes in SrVO3: Competition between screened exchange and local correlations from combined G W and dynamical mean-field theory G W + DMFT

NASA Astrophysics Data System (ADS)

Tomczak, Jan M.; Casula, M.; Miyake, T.; Biermann, S.

2014-10-01

The very first dynamical implementation of the combined GW and dynamical mean-field scheme "G W + DMFT " for a real material was achieved recently [Tomczak et al., Europhys. Lett. 100, 67001 (2012), 10.1209/0295-5075/100/67001], and applied to the ternary transition metal oxide SrVO3. Here, we review and extend that work, giving not only a detailed account of full G W + DMFT calculations, but also discussing and testing simplified approximate schemes. We give insights into the nature of exchange and correlation effects: dynamical renormalizations in the Fermi liquid regime of SrVO3 are essentially local, and nonlocal correlations mainly act to screen the Fock exchange term. The latter substantially widens the quasiparticle band structure, while the band narrowing induced by the former is accompanied by a spectral weight transfer to higher energies. Most interestingly, the exchange broadening is more pronounced in the unoccupied part of the spectrum than in the occupied one. In addition, shorter lifetimes for unoccupied states further contribute to making the corrections to the Kohn-Sham band structure asymmetric with respect to the chemical potential. As a result, the G W + DMFT electronic structure of SrVO3 resembles the conventional density functional based dynamical mean-field (DFT + DMFT ) description for occupied states but is profoundly modified in the empty part. Our work leads to a reinterpretation of inverse photoemission spectroscopy (IPES) data. Indeed, we assign a prominent peak at about 2.7 eV dominantly to eg states, rather than to an upper Hubbard band of t2 g character. Similar surprises can be expected for other transition metal oxides. This prediction urgently calls for more detailed investigations of conduction band states in correlated materials.

Numerical calculation of thermo-mechanical problems at large strains based on complex step derivative approximation of tangent stiffness matrices

NASA Astrophysics Data System (ADS)

Balzani, Daniel; Gandhi, Ashutosh; Tanaka, Masato; Schröder, Jörg

2015-05-01

In this paper a robust approximation scheme for the numerical calculation of tangent stiffness matrices is presented in the context of nonlinear thermo-mechanical finite element problems and its performance is analyzed. The scheme extends the approach proposed in Kim et al. (Comput Methods Appl Mech Eng 200:403-413, 2011) and Tanaka et al. (Comput Methods Appl Mech Eng 269:454-470, 2014 and bases on applying the complex-step-derivative approximation to the linearizations of the weak forms of the balance of linear momentum and the balance of energy. By incorporating consistent perturbations along the imaginary axis to the displacement as well as thermal degrees of freedom, we demonstrate that numerical tangent stiffness matrices can be obtained with accuracy up to computer precision leading to quadratically converging schemes. The main advantage of this approach is that contrary to the classical forward difference scheme no round-off errors due to floating-point arithmetics exist within the calculation of the tangent stiffness. This enables arbitrarily small perturbation values and therefore leads to robust schemes even when choosing small values. An efficient algorithmic treatment is presented which enables a straightforward implementation of the method in any standard finite-element program. By means of thermo-elastic and thermo-elastoplastic boundary value problems at finite strains the performance of the proposed approach is analyzed.

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

PubMed

Li, Shaohong L; Truhlar, Donald G

2015-07-14

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

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

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

Li, Shaohong L.; Truhlar, Donald G.

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

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

DOE PAGES

Li, Shaohong L.; Truhlar, Donald G.

2015-05-22

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

Proposed data compression schemes for the Galileo S-band contingency mission

NASA Technical Reports Server (NTRS)

Cheung, Kar-Ming; Tong, Kevin

1993-01-01

The Galileo spacecraft is currently on its way to Jupiter and its moons. In April 1991, the high gain antenna (HGA) failed to deploy as commanded. In case the current efforts to deploy the HGA fails, communications during the Jupiter encounters will be through one of two low gain antenna (LGA) on an S-band (2.3 GHz) carrier. A lot of effort has been and will be conducted to attempt to open the HGA. Also various options for improving Galileo's telemetry downlink performance are being evaluated in the event that the HGA will not open at Jupiter arrival. Among all viable options the most promising and powerful one is to perform image and non-image data compression in software onboard the spacecraft. This involves in-flight re-programming of the existing flight software of Galileo's Command and Data Subsystem processors and Attitude and Articulation Control System (AACS) processor, which have very limited computational and memory resources. In this article we describe the proposed data compression algorithms and give their respective compression performance. The planned image compression algorithm is a 4 x 4 or an 8 x 8 multiplication-free integer cosine transform (ICT) scheme, which can be viewed as an integer approximation of the popular discrete cosine transform (DCT) scheme. The implementation complexity of the ICT schemes is much lower than the DCT-based schemes, yet the performances of the two algorithms are indistinguishable. The proposed non-image compression algorith is a Lempel-Ziv-Welch (LZW) variant, which is a lossless universal compression algorithm based on a dynamic dictionary lookup table. We developed a simple and efficient hashing function to perform the string search.

LCP method for a planar passive dynamic walker based on an event-driven scheme

NASA Astrophysics Data System (ADS)

Zheng, Xu-Dong; Wang, Qi

2018-06-01

The main purpose of this paper is to present a linear complementarity problem (LCP) method for a planar passive dynamic walker with round feet based on an event-driven scheme. The passive dynamic walker is treated as a planar multi-rigid-body system. The dynamic equations of the passive dynamic walker are obtained by using Lagrange's equations of the second kind. The normal forces and frictional forces acting on the feet of the passive walker are described based on a modified Hertz contact model and Coulomb's law of dry friction. The state transition problem of stick-slip between feet and floor is formulated as an LCP, which is solved with an event-driven scheme. Finally, to validate the methodology, four gaits of the walker are simulated: the stance leg neither slips nor bounces; the stance leg slips without bouncing; the stance leg bounces without slipping; the walker stands after walking several steps.

LCP method for a planar passive dynamic walker based on an event-driven scheme

NASA Astrophysics Data System (ADS)

Zheng, Xu-Dong; Wang, Qi

2018-02-01

The main purpose of this paper is to present a linear complementarity problem (LCP) method for a planar passive dynamic walker with round feet based on an event-driven scheme. The passive dynamic walker is treated as a planar multi-rigid-body system. The dynamic equations of the passive dynamic walker are obtained by using Lagrange's equations of the second kind. The normal forces and frictional forces acting on the feet of the passive walker are described based on a modified Hertz contact model and Coulomb's law of dry friction. The state transition problem of stick-slip between feet and floor is formulated as an LCP, which is solved with an event-driven scheme. Finally, to validate the methodology, four gaits of the walker are simulated: the stance leg neither slips nor bounces; the stance leg slips without bouncing; the stance leg bounces without slipping; the walker stands after walking several steps.

Dynamic large eddy simulation: Stability via realizability

NASA Astrophysics Data System (ADS)

Mokhtarpoor, Reza; Heinz, Stefan

2017-10-01

The concept of dynamic large eddy simulation (LES) is highly attractive: such methods can dynamically adjust to changing flow conditions, which is known to be highly beneficial. For example, this avoids the use of empirical, case dependent approximations (like damping functions). Ideally, dynamic LES should be local in physical space (without involving artificial clipping parameters), and it should be stable for a wide range of simulation time steps, Reynolds numbers, and numerical schemes. These properties are not trivial, but dynamic LES suffers from such problems over decades. We address these questions by performing dynamic LES of periodic hill flow including separation at a high Reynolds number Re = 37 000. For the case considered, the main result of our studies is that it is possible to design LES that has the desired properties. It requires physical consistency: a PDF-realizable and stress-realizable LES model, which requires the inclusion of the turbulent kinetic energy in the LES calculation. LES models that do not honor such physical consistency can become unstable. We do not find support for the previous assumption that long-term correlations of negative dynamic model parameters are responsible for instability. Instead, we concluded that instability is caused by the stable spatial organization of significant unphysical states, which are represented by wall-type gradient streaks of the standard deviation of the dynamic model parameter. The applicability of our realizability stabilization to other dynamic models (including the dynamic Smagorinsky model) is discussed.

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

PubMed

Curchod, Basile F E; Rothlisberger, Ursula; Tavernelli, Ivano

2013-05-10

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual and technical problems are involved in the description of these phenomena such as 1) the failure of the well-known Born-Oppenheimer approximation; 2) the need for accurate electronic properties such as potential energy surfaces, excited nuclear forces, or nonadiabatic coupling terms; and 3) the necessity of describing the dynamics of the photoexcited nuclear wavepacket. This review provides an overview of the current methods to address points 1) and 3) and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2). First, the derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics is discussed and linked to Tully's trajectory surface hopping. Second, the coupling of these trajectory-based nonadiabatic schemes with TDDFT is described in detail with special emphasis on the derivation of the required electronic structure properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Evaluation of color encodings for high dynamic range pixels

NASA Astrophysics Data System (ADS)

Boitard, Ronan; Mantiuk, Rafal K.; Pouli, Tania

2015-03-01

Traditional Low Dynamic Range (LDR) color spaces encode a small fraction of the visible color gamut, which does not encompass the range of colors produced on upcoming High Dynamic Range (HDR) displays. Future imaging systems will require encoding much wider color gamut and luminance range. Such wide color gamut can be represented using floating point HDR pixel values but those are inefficient to encode. They also lack perceptual uniformity of the luminance and color distribution, which is provided (in approximation) by most LDR color spaces. Therefore, there is a need to devise an efficient, perceptually uniform and integer valued representation for high dynamic range pixel values. In this paper we evaluate several methods for encoding colour HDR pixel values, in particular for use in image and video compression. Unlike other studies we test both luminance and color difference encoding in a rigorous 4AFC threshold experiments to determine the minimum bit-depth required. Results show that the Perceptual Quantizer (PQ) encoding provides the best perceptual uniformity in the considered luminance range, however the gain in bit-depth is rather modest. More significant difference can be observed between color difference encoding schemes, from which YDuDv encoding seems to be the most efficient.

Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

DOE PAGES

White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; ...

2015-07-07

Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

An Energy Decaying Scheme for Nonlinear Dynamics of Shells

NASA Technical Reports Server (NTRS)

Bottasso, Carlo L.; Bauchau, Olivier A.; Choi, Jou-Young; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

A novel integration scheme for nonlinear dynamics of geometrically exact shells is developed based on the inextensible director assumption. The new algorithm is designed so as to imply the strict decay of the system total mechanical energy at each time step, and consequently unconditional stability is achieved in the nonlinear regime. Furthermore, the scheme features tunable high frequency numerical damping and it is therefore stiffly accurate. The method is tested for a finite element spatial formulation of shells based on mixed interpolations of strain tensorial components and on a two-parameter representation of director rotations. The robustness of the, scheme is illustrated with the help of numerical examples.

Comparison of the Tangent Linear Properties of Tracer Transport Schemes Applied to Geophysical Problems.

NASA Technical Reports Server (NTRS)

Kent, James; Holdaway, Daniel

2015-01-01

A number of geophysical applications require the use of the linearized version of the full model. One such example is in numerical weather prediction, where the tangent linear and adjoint versions of the atmospheric model are required for the 4DVAR inverse problem. The part of the model that represents the resolved scale processes of the atmosphere is known as the dynamical core. Advection, or transport, is performed by the dynamical core. It is a central process in many geophysical applications and is a process that often has a quasi-linear underlying behavior. However, over the decades since the advent of numerical modelling, significant effort has gone into developing many flavors of high-order, shape preserving, nonoscillatory, positive definite advection schemes. These schemes are excellent in terms of transporting the quantities of interest in the dynamical core, but they introduce nonlinearity through the use of nonlinear limiters. The linearity of the transport schemes used in Goddard Earth Observing System version 5 (GEOS-5), as well as a number of other schemes, is analyzed using a simple 1D setup. The linearized version of GEOS-5 is then tested using a linear third order scheme in the tangent linear version.

Blind compressive sensing dynamic MRI

PubMed Central

Lingala, Sajan Goud; Jacob, Mathews

2013-01-01

We propose a novel blind compressive sensing (BCS) frame work to recover dynamic magnetic resonance images from undersampled measurements. This scheme models the dynamic signal as a sparse linear combination of temporal basis functions, chosen from a large dictionary. In contrast to classical compressed sensing, the BCS scheme simultaneously estimates the dictionary and the sparse coefficients from the undersampled measurements. Apart from the sparsity of the coefficients, the key difference of the BCS scheme with current low rank methods is the non-orthogonal nature of the dictionary basis functions. Since the number of degrees of freedom of the BCS model is smaller than that of the low-rank methods, it provides improved reconstructions at high acceleration rates. We formulate the reconstruction as a constrained optimization problem; the objective function is the linear combination of a data consistency term and sparsity promoting ℓ1 prior of the coefficients. The Frobenius norm dictionary constraint is used to avoid scale ambiguity. We introduce a simple and efficient majorize-minimize algorithm, which decouples the original criterion into three simpler sub problems. An alternating minimization strategy is used, where we cycle through the minimization of three simpler problems. This algorithm is seen to be considerably faster than approaches that alternates between sparse coding and dictionary estimation, as well as the extension of K-SVD dictionary learning scheme. The use of the ℓ1 penalty and Frobenius norm dictionary constraint enables the attenuation of insignificant basis functions compared to the ℓ0 norm and column norm constraint assumed in most dictionary learning algorithms; this is especially important since the number of basis functions that can be reliably estimated is restricted by the available measurements. We also observe that the proposed scheme is more robust to local minima compared to K-SVD method, which relies on greedy sparse coding. Our phase transition experiments demonstrate that the BCS scheme provides much better recovery rates than classical Fourier-based CS schemes, while being only marginally worse than the dictionary aware setting. Since the overhead in additionally estimating the dictionary is low, this method can be very useful in dynamic MRI applications, where the signal is not sparse in known dictionaries. We demonstrate the utility of the BCS scheme in accelerating contrast enhanced dynamic data. We observe superior reconstruction performance with the BCS scheme in comparison to existing low rank and compressed sensing schemes. PMID:23542951

Increasing the efficiency and accuracy of time-resolved electronic spectra calculations with on-the-fly ab initio quantum dynamics methods

NASA Astrophysics Data System (ADS)

Vanicek, Jiri

2014-03-01

Rigorous quantum-mechanical calculations of coherent ultrafast electronic spectra remain difficult. I will present several approaches developed in our group that increase the efficiency and accuracy of such calculations: First, we justified the feasibility of evaluating time-resolved spectra of large systems by proving that the number of trajectories needed for convergence of the semiclassical dephasing representation/phase averaging is independent of dimensionality. Recently, we further accelerated this approximation with a cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. The accuracy of potential energy surfaces was increased by combining the dephasing representation with accurate on-the-fly ab initio electronic structure calculations, including nonadiabatic and spin-orbit couplings. Finally, the inherent semiclassical approximation was removed in the exact quantum Gaussian dephasing representation, in which semiclassical trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. Among other examples I will present an on-the-fly ab initio semiclassical dynamics calculation of the dispersed time-resolved stimulated emission spectrum of the 54-dimensional azulene. This research was supported by EPFL and by the Swiss National Science Foundation NCCR MUST (Molecular Ultrafast Science and Technology) and Grant No. 200021124936/1.

Periodic homogenization and consistent estimates of transport parameters through sphere and polyhedron packings in the whole porosity range.

PubMed

Boutin, Claude; Geindreau, Christian

2010-09-01

This paper presents a study of transport parameters (diffusion, dynamic permeability, thermal permeability, trapping constant) of porous media by combining the homogenization of periodic media (HPM) and the self-consistent scheme (SCM) based on a bicomposite spherical pattern. The link between the HPM and SCM approaches is first established by using a systematic argument independent of the problem under consideration. It is shown that the periodicity condition can be replaced by zero flux and energy through the whole surface of the representative elementary volume. Consequently the SCM solution can be considered as a geometrical approximation of the local problem derived through HPM for materials such that the morphology of the period is "close" to the SCM pattern. These results are then applied to derive the estimates of the effective diffusion, the dynamic permeability, the thermal permeability and the trapping constant of porous media. These SCM estimates are compared with numerical HPM results obtained on periodic arrays of spheres and polyhedrons. It is shown that SCM estimates provide good analytical approximations of the effective parameters for periodic packings of spheres at porosities larger than 0.6, while the agreement is excellent for periodic packings of polyhedrons in the whole range of porosity.

Analog quantum simulation of the Rabi model in the ultra-strong coupling regime.

PubMed

Braumüller, Jochen; Marthaler, Michael; Schneider, Andre; Stehli, Alexander; Rotzinger, Hannes; Weides, Martin; Ustinov, Alexey V

2017-10-03

The quantum Rabi model describes the fundamental mechanism of light-matter interaction. It consists of a two-level atom or qubit coupled to a quantized harmonic mode via a transversal interaction. In the weak coupling regime, it reduces to the well-known Jaynes-Cummings model by applying a rotating wave approximation. The rotating wave approximation breaks down in the ultra-strong coupling regime, where the effective coupling strength g is comparable to the energy ω of the bosonic mode, and remarkable features in the system dynamics are revealed. Here we demonstrate an analog quantum simulation of an effective quantum Rabi model in the ultra-strong coupling regime, achieving a relative coupling ratio of g/ω ~ 0.6. The quantum hardware of the simulator is a superconducting circuit embedded in a cQED setup. We observe fast and periodic quantum state collapses and revivals of the initial qubit state, being the most distinct signature of the synthesized model.An analog quantum simulation scheme has been explored with a quantum hardware based on a superconducting circuit. Here the authors investigate the time evolution of the quantum Rabi model at ultra-strong coupling conditions, which is synthesized by slowing down the system dynamics in an effective frame.

Adaptive neural network output feedback control for stochastic nonlinear systems with unknown dead-zone and unmodeled dynamics.

PubMed

Tong, Shaocheng; Wang, Tong; Li, Yongming; Zhang, Huaguang

2014-06-01

This paper discusses the problem of adaptive neural network output feedback control for a class of stochastic nonlinear strict-feedback systems. The concerned systems have certain characteristics, such as unknown nonlinear uncertainties, unknown dead-zones, unmodeled dynamics and without the direct measurements of state variables. In this paper, the neural networks (NNs) are employed to approximate the unknown nonlinear uncertainties, and then by representing the dead-zone as a time-varying system with a bounded disturbance. An NN state observer is designed to estimate the unmeasured states. Based on both backstepping design technique and a stochastic small-gain theorem, a robust adaptive NN output feedback control scheme is developed. It is proved that all the variables involved in the closed-loop system are input-state-practically stable in probability, and also have robustness to the unmodeled dynamics. Meanwhile, the observer errors and the output of the system can be regulated to a small neighborhood of the origin by selecting appropriate design parameters. Simulation examples are also provided to illustrate the effectiveness of the proposed approach.

High-Order Methods for Computational Fluid Dynamics: A Brief Review of Compact Differential Formulations on Unstructured Grids

NASA Technical Reports Server (NTRS)

Huynh, H. T.; Wang, Z. J.; Vincent, P. E.

2013-01-01

Popular high-order schemes with compact stencils for Computational Fluid Dynamics (CFD) include Discontinuous Galerkin (DG), Spectral Difference (SD), and Spectral Volume (SV) methods. The recently proposed Flux Reconstruction (FR) approach or Correction Procedure using Reconstruction (CPR) is based on a differential formulation and provides a unifying framework for these high-order schemes. Here we present a brief review of recent developments for the FR/CPR schemes as well as some pacing items.

A Jacobi collocation approximation for nonlinear coupled viscous Burgers' equation

NASA Astrophysics Data System (ADS)

Doha, Eid H.; Bhrawy, Ali H.; Abdelkawy, Mohamed A.; Hafez, Ramy M.

2014-02-01

This article presents a numerical approximation of the initial-boundary nonlinear coupled viscous Burgers' equation based on spectral methods. A Jacobi-Gauss-Lobatto collocation (J-GL-C) scheme in combination with the implicit Runge-Kutta-Nyström (IRKN) scheme are employed to obtain highly accurate approximations to the mentioned problem. This J-GL-C method, based on Jacobi polynomials and Gauss-Lobatto quadrature integration, reduces solving the nonlinear coupled viscous Burgers' equation to a system of nonlinear ordinary differential equation which is far easier to solve. The given examples show, by selecting relatively few J-GL-C points, the accuracy of the approximations and the utility of the approach over other analytical or numerical methods. The illustrative examples demonstrate the accuracy, efficiency, and versatility of the proposed algorithm.

Private genome analysis through homomorphic encryption

PubMed Central

2015-01-01

Background The rapid development of genome sequencing technology allows researchers to access large genome datasets. However, outsourcing the data processing o the cloud poses high risks for personal privacy. The aim of this paper is to give a practical solution for this problem using homomorphic encryption. In our approach, all the computations can be performed in an untrusted cloud without requiring the decryption key or any interaction with the data owner, which preserves the privacy of genome data. Methods We present evaluation algorithms for secure computation of the minor allele frequencies and χ2 statistic in a genome-wide association studies setting. We also describe how to privately compute the Hamming distance and approximate Edit distance between encrypted DNA sequences. Finally, we compare performance details of using two practical homomorphic encryption schemes - the BGV scheme by Gentry, Halevi and Smart and the YASHE scheme by Bos, Lauter, Loftus and Naehrig. Results The approach with the YASHE scheme analyzes data from 400 people within about 2 seconds and picks a variant associated with disease from 311 spots. For another task, using the BGV scheme, it took about 65 seconds to securely compute the approximate Edit distance for DNA sequences of size 5K and figure out the differences between them. Conclusions The performance numbers for BGV are better than YASHE when homomorphically evaluating deep circuits (like the Hamming distance algorithm or approximate Edit distance algorithm). On the other hand, it is more efficient to use the YASHE scheme for a low-degree computation, such as minor allele frequencies or χ2 test statistic in a case-control study. PMID:26733152

Sythesis of MCMC and Belief Propagation

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

Ahn, Sungsoo; Chertkov, Michael; Shin, Jinwoo

Markov Chain Monte Carlo (MCMC) and Belief Propagation (BP) are the most popular algorithms for computational inference in Graphical Models (GM). In principle, MCMC is an exact probabilistic method which, however, often suffers from exponentially slow mixing. In contrast, BP is a deterministic method, which is typically fast, empirically very successful, however in general lacking control of accuracy over loopy graphs. In this paper, we introduce MCMC algorithms correcting the approximation error of BP, i.e., we provide a way to compensate for BP errors via a consecutive BP-aware MCMC. Our framework is based on the Loop Calculus (LC) approach whichmore » allows to express the BP error as a sum of weighted generalized loops. Although the full series is computationally intractable, it is known that a truncated series, summing up all 2-regular loops, is computable in polynomial-time for planar pair-wise binary GMs and it also provides a highly accurate approximation empirically. Motivated by this, we first propose a polynomial-time approximation MCMC scheme for the truncated series of general (non-planar) pair-wise binary models. Our main idea here is to use the Worm algorithm, known to provide fast mixing in other (related) problems, and then design an appropriate rejection scheme to sample 2-regular loops. Furthermore, we also design an efficient rejection-free MCMC scheme for approximating the full series. The main novelty underlying our design is in utilizing the concept of cycle basis, which provides an efficient decomposition of the generalized loops. In essence, the proposed MCMC schemes run on transformed GM built upon the non-trivial BP solution, and our experiments show that this synthesis of BP and MCMC outperforms both direct MCMC and bare BP schemes.« less

The Evolution and Discharge of Electric Fields within a Thunderstorm

NASA Astrophysics Data System (ADS)

Hager, William W.; Nisbet, John S.; Kasha, John R.

1989-05-01

A 3-dimensional electrical model for a thunderstorm is developed and finite difference approximations to the model are analyzed. If the spatial derivatives are approximated by a method akin to the ☐ scheme and if the temporal derivative is approximated by either a backward difference or the Crank-Nicholson scheme, we show that the resulting discretization is unconditionally stable. The forward difference approximation to the time derivative is stable when the time step is sufficiently small relative to the ratio between the permittivity and the conductivity. Max-norm error estimates for the discrete approximations are established. To handle the propagation of lightning, special numerical techniques are devised based on the Inverse Matrix Modification Formula and Cholesky updates. Numerical comparisons between the model and theoretical results of Wilson and Holzer-Saxon are presented. We also apply our model to a storm observed at the Kennedy Space Center on July 11, 1978.

Entropy Analysis of Kinetic Flux Vector Splitting Schemes for the Compressible Euler Equations

NASA Technical Reports Server (NTRS)

Shiuhong, Lui; Xu, Jun

1999-01-01

Flux Vector Splitting (FVS) scheme is one group of approximate Riemann solvers for the compressible Euler equations. In this paper, the discretized entropy condition of the Kinetic Flux Vector Splitting (KFVS) scheme based on the gas-kinetic theory is proved. The proof of the entropy condition involves the entropy definition difference between the distinguishable and indistinguishable particles.

Sensitivity of High-Resolution Simulations of Hurricane Bob (1991) to Planetary Boundary Layer Parameterizations

NASA Technical Reports Server (NTRS)

Braun, Scott A.; Tao, Wei-Kuo

1999-01-01

The MM5 mesoscale model is used to simulate Hurricane Bob (1991) using grids nested to high resolution (4 km). Tests are conducted to determine the sensitivity of the simulation to the available planetary boundary layer parameterizations, including the bulk-aerodynamic, Blackadar, Medium-RanGe Forecast (MRF) model, and Burk-Thompson boundary-layer schemes. Significant sensitivity is seen, with minimum central pressures varying by up to 17 mb. The Burk-Thompson and bulk-aerodynamic boundary-layer schemes produced the strongest storms while the MRF scheme produced the weakest storm. Precipitation structure of the simulated hurricanes also varied substantially with the boundary layer parameterizations. Diagnostics of boundary-layer variables indicated that the intensity of the simulated hurricanes generally increased as the ratio of the surface exchange coefficients for heat and momentum, C(sub h)/C(sub M), although the manner in which the vertical mixing takes place was also important. Findings specific to the boundary-layer schemes include: 1) the MRF scheme produces mixing that is too deep and causes drying of the lower boundary layer in the inner-core region of the hurricane; 2) the bulk-aerodynamic scheme produces mixing that is probably too shallow, but results in a strong hurricane because of a large value of C(sub h)/C(sub M) (approximately 1.3); 3) the MRF and Blackadar schemes are weak partly because of smaller surface moisture fluxes that result in a reduced value of C(sub h)/C(sub M) (approximately 0.7); 4) the Burk-Thompson scheme produces a strong storm with C(sub h)/C(sub M) approximately 1; and 5) the formulation of the wind-speed dependence of the surface roughness parameter, z(sub 0), is important for getting appropriate values of the surface exchange coefficients in hurricanes based upon current estimates of these parameters.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

NASA Astrophysics Data System (ADS)

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-01

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

DOE PAGES

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; ...

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

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

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Incorporation of a dynamic root distribution into CLM4.5: Evaluation of carbon and water fluxes over the Amazon

NASA Astrophysics Data System (ADS)

Wang, Yuanyuan; Xie, Zhenghui; Jia, Binghao

2016-09-01

Roots are responsible for the uptake of water and nutrients by plants and have the plasticity to dynamically respond to different environmental conditions. However, most land surface models currently prescribe rooting profiles as a function only of vegetation type, with no consideration of the surroundings. In this study, a dynamic rooting scheme, which describes root growth as a compromise between water and nitrogen availability, was incorporated into CLM4.5 with carbon-nitrogen (CN) interactions (CLM4.5-CN) to investigate the effects of a dynamic root distribution on eco-hydrological modeling. Two paired numerical simulations were conducted for the Tapajos National Forest km83 (BRSa3) site and the Amazon, one using CLM4.5-CN without the dynamic rooting scheme and the other including the proposed scheme. Simulations for the BRSa3 site showed that inclusion of the dynamic rooting scheme increased the amplitudes and peak values of diurnal gross primary production (GPP) and latent heat flux (LE) for the dry season, and improved the carbon (C) and water cycle modeling by reducing the RMSE of GPP by 0.4 g C m-2 d-1, net ecosystem exchange by 1.96 g C m-2 d-1, LE by 5.0 W m-2, and soil moisture by 0.03 m3 m-3, at the seasonal scale, compared with eddy flux measurements, while having little impact during the wet season. For the Amazon, regional analysis also revealed that vegetation responses (including GPP and LE) to seasonal drought and the severe drought of 2005 were better captured with the dynamic rooting scheme incorporated.

A novel data hiding scheme for block truncation coding compressed images using dynamic programming strategy

NASA Astrophysics Data System (ADS)

Chang, Ching-Chun; Liu, Yanjun; Nguyen, Son T.

2015-03-01

Data hiding is a technique that embeds information into digital cover data. This technique has been concentrated on the spatial uncompressed domain, and it is considered more challenging to perform in the compressed domain, i.e., vector quantization, JPEG, and block truncation coding (BTC). In this paper, we propose a new data hiding scheme for BTC-compressed images. In the proposed scheme, a dynamic programming strategy was used to search for the optimal solution of the bijective mapping function for LSB substitution. Then, according to the optimal solution, each mean value embeds three secret bits to obtain high hiding capacity with low distortion. The experimental results indicated that the proposed scheme obtained both higher hiding capacity and hiding efficiency than the other four existing schemes, while ensuring good visual quality of the stego-image. In addition, the proposed scheme achieved a low bit rate as original BTC algorithm.

Formation and structure of stable aggregates in binary diffusion-limited cluster-cluster aggregation processes

NASA Astrophysics Data System (ADS)

López-López, J. M.; Moncho-Jordá, A.; Schmitt, A.; Hidalgo-Álvarez, R.

2005-09-01

Binary diffusion-limited cluster-cluster aggregation processes are studied as a function of the relative concentration of the two species. Both, short and long time behaviors are investigated by means of three-dimensional off-lattice Brownian Dynamics simulations. At short aggregation times, the validity of the Hogg-Healy-Fuerstenau approximation is shown. At long times, a single large cluster containing all initial particles is found to be formed when the relative concentration of the minority particles lies above a critical value. Below that value, stable aggregates remain in the system. These stable aggregates are composed by a few minority particles that are highly covered by majority ones. Our off-lattice simulations reveal a value of approximately 0.15 for the critical relative concentration. A qualitative explanation scheme for the formation and growth of the stable aggregates is developed. The simulations also explain the phenomenon of monomer discrimination that was observed recently in single cluster light scattering experiments.

Conformational free energies of methyl-α-L-iduronic and methyl-β-D-glucuronic acids in water

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Sagui, Celeste

2010-03-01

We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a nonequilibrium umbrella sampling method, in this case, the recently developed adaptively biased molecular dynamics method, to compute an approximate free energy for the slow modes of the solute in explicit solvent. This approximate free energy is then used to set up a Hamiltonian replica exchange scheme that samples both from biased and unbiased distributions. The final accurate free energy is recovered via the weighted histogram analysis technique applied to all the replicas, and equilibrium properties of the solute are computed from the unbiased trajectory. We illustrate the approach by applying it to the study of the puckering landscapes of the methyl glycosides of α-L-iduronic acid and its C5 epimer β-D-glucuronic acid in water. Big savings in computational resources are gained in comparison to the standard parallel tempering method.

Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water.

PubMed

Babin, Volodymyr; Sagui, Celeste

2010-03-14

We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a nonequilibrium umbrella sampling method, in this case, the recently developed adaptively biased molecular dynamics method, to compute an approximate free energy for the slow modes of the solute in explicit solvent. This approximate free energy is then used to set up a Hamiltonian replica exchange scheme that samples both from biased and unbiased distributions. The final accurate free energy is recovered via the weighted histogram analysis technique applied to all the replicas, and equilibrium properties of the solute are computed from the unbiased trajectory. We illustrate the approach by applying it to the study of the puckering landscapes of the methyl glycosides of alpha-L-iduronic acid and its C5 epimer beta-D-glucuronic acid in water. Big savings in computational resources are gained in comparison to the standard parallel tempering method.

A Two-Timescale Discretization Scheme for Collocation

NASA Technical Reports Server (NTRS)

Desai, Prasun; Conway, Bruce A.

2004-01-01

The development of a two-timescale discretization scheme for collocation is presented. This scheme allows a larger discretization to be utilized for smoothly varying state variables and a second finer discretization to be utilized for state variables having higher frequency dynamics. As such. the discretization scheme can be tailored to the dynamics of the particular state variables. In so doing. the size of the overall Nonlinear Programming (NLP) problem can be reduced significantly. Two two-timescale discretization architecture schemes are described. Comparison of results between the two-timescale method and conventional collocation show very good agreement. Differences of less than 0.5 percent are observed. Consequently. a significant reduction (by two-thirds) in the number of NLP parameters and iterations required for convergence can be achieved without sacrificing solution accuracy.

Additive schemes for certain operator-differential equations

NASA Astrophysics Data System (ADS)

Vabishchevich, P. N.

2010-12-01

Unconditionally stable finite difference schemes for the time approximation of first-order operator-differential systems with self-adjoint operators are constructed. Such systems arise in many applied problems, for example, in connection with nonstationary problems for the system of Stokes (Navier-Stokes) equations. Stability conditions in the corresponding Hilbert spaces for two-level weighted operator-difference schemes are obtained. Additive (splitting) schemes are proposed that involve the solution of simple problems at each time step. The results are used to construct splitting schemes with respect to spatial variables for nonstationary Navier-Stokes equations for incompressible fluid. The capabilities of additive schemes are illustrated using a two-dimensional model problem as an example.

Differential flatness properties and multivariable adaptive control of ovarian system dynamics

NASA Astrophysics Data System (ADS)

Rigatos, Gerasimos

2016-12-01

The ovarian system exhibits nonlinear dynamics which is modeled by a set of coupled nonlinear differential equations. The paper proposes adaptive fuzzy control based on differential flatness theory for the complex dynamics of the ovarian system. It is proven that the dynamic model of the ovarian system, having as state variables the LH and the FSH hormones and their derivatives, is a differentially flat one. This means that all its state variables and its control inputs can be described as differential functions of the flat output. By exploiting differential flatness properties the system's dynamic model is written in the multivariable linear canonical (Brunovsky) form, for which the design of a state feedback controller becomes possible. After this transformation, the new control inputs of the system contain unknown nonlinear parts, which are identified with the use of neurofuzzy approximators. The learning procedure for these estimators is determined by the requirement the first derivative of the closed-loop's Lyapunov function to be a negative one. Moreover, Lyapunov stability analysis shows that H-infinity tracking performance is succeeded for the feedback control loop and this assures improved robustness to the aforementioned model uncertainty as well as to external perturbations. The efficiency of the proposed adaptive fuzzy control scheme is confirmed through simulation experiments.

Moist convection: a key to tropical wave-moisture interaction in Indian monsoon intraseasonal oscillation

NASA Astrophysics Data System (ADS)

Wu, Longtao; Wong, Sun; Wang, Tao; Huffman, George J.

2018-01-01

Simulation of moist convective processes is critical for accurately representing the interaction among tropical wave activities, atmospheric water vapor transport, and clouds associated with the Indian monsoon Intraseasonal Oscillation (ISO). In this study, we apply the Weather Research and Forecasting (WRF) model to simulate Indian monsoon ISO with three different treatments of moist convective processes: (1) the Betts-Miller-Janjić (BMJ) adjustment cumulus scheme without explicit simulation of moist convective processes; (2) the New Simplified Arakawa-Schubert (NSAS) mass-flux scheme with simplified moist convective processes; and (3) explicit simulation of moist convective processes at convection permitting scale (Nest). Results show that the BMJ experiment is unable to properly reproduce the equatorial Rossby wave activities and the corresponding phase relationship between moisture advection and dynamical convergence during the ISO. These features associated with the ISO are approximately captured in the NSAS experiment. The simulation with resolved moist convective processes significantly improves the representation of the ISO evolution, and has good agreements with the observations. This study features the first attempt to investigate the Indian monsoon at convection permitting scale.

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

PubMed Central

2016-01-01

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to very large molecular systems with extensive conformational sampling. To reliably model the structure, dynamics, and reactivity of biological and other soft matter systems, however, good accuracy for the description of noncovalent interactions is required. In this review, we analyze popular SE approaches in terms of their ability to model noncovalent interactions, especially in the context of describing biomolecules, water solution, and organic materials. We discuss the most significant errors and proposed correction schemes, and we review their performance using standard test sets of molecular systems for quantum chemical methods and several recent applications. The general goal is to highlight both the value and limitations of SE methods and stimulate further developments that allow them to effectively complement ab initio methods in the analysis of complex molecular systems. PMID:27074247

Blind Deconvolution for Distributed Parameter Systems with Unbounded Input and Output and Determining Blood Alcohol Concentration from Transdermal Biosensor Data.

PubMed

Rosen, I G; Luczak, Susan E; Weiss, Jordan

2014-03-15

We develop a blind deconvolution scheme for input-output systems described by distributed parameter systems with boundary input and output. An abstract functional analytic theory based on results for the linear quadratic control of infinite dimensional systems with unbounded input and output operators is presented. The blind deconvolution problem is then reformulated as a series of constrained linear and nonlinear optimization problems involving infinite dimensional dynamical systems. A finite dimensional approximation and convergence theory is developed. The theory is applied to the problem of estimating blood or breath alcohol concentration (respectively, BAC or BrAC) from biosensor-measured transdermal alcohol concentration (TAC) in the field. A distributed parameter model with boundary input and output is proposed for the transdermal transport of ethanol from the blood through the skin to the sensor. The problem of estimating BAC or BrAC from the TAC data is formulated as a blind deconvolution problem. A scheme to identify distinct drinking episodes in TAC data based on a Hodrick Prescott filter is discussed. Numerical results involving actual patient data are presented.

Early prediction of extreme stratospheric polar vortex states based on causal precursors

NASA Astrophysics Data System (ADS)

Kretschmer, Marlene; Runge, Jakob; Coumou, Dim

2017-08-01

Variability in the stratospheric polar vortex (SPV) can influence the tropospheric circulation and thereby winter weather. Early predictions of extreme SPV states are thus important to improve forecasts of winter weather including cold spells. However, dynamical models are usually restricted in lead time because they poorly capture low-frequency processes. Empirical models often suffer from overfitting problems as the relevant physical processes and time lags are often not well understood. Here we introduce a novel empirical prediction method by uniting a response-guided community detection scheme with a causal discovery algorithm. This way, we objectively identify causal precursors of the SPV at subseasonal lead times and find them to be in good agreement with known physical drivers. A linear regression prediction model based on the causal precursors can explain most SPV variability (r2 = 0.58), and our scheme correctly predicts 58% (46%) of extremely weak SPV states for lead times of 1-15 (16-30) days with false-alarm rates of only approximately 5%. Our method can be applied to any variable relevant for (sub)seasonal weather forecasts and could thus help improving long-lead predictions.

The implementation of an aeronautical CFD flow code onto distributed memory parallel systems

NASA Astrophysics Data System (ADS)

Ierotheou, C. S.; Forsey, C. R.; Leatham, M.

2000-04-01

The parallelization of an industrially important in-house computational fluid dynamics (CFD) code for calculating the airflow over complex aircraft configurations using the Euler or Navier-Stokes equations is presented. The code discussed is the flow solver module of the SAUNA CFD suite. This suite uses a novel grid system that may include block-structured hexahedral or pyramidal grids, unstructured tetrahedral grids or a hybrid combination of both. To assist in the rapid convergence to a solution, a number of convergence acceleration techniques are employed including implicit residual smoothing and a multigrid full approximation storage scheme (FAS). Key features of the parallelization approach are the use of domain decomposition and encapsulated message passing to enable the execution in parallel using a single programme multiple data (SPMD) paradigm. In the case where a hybrid grid is used, a unified grid partitioning scheme is employed to define the decomposition of the mesh. The parallel code has been tested using both structured and hybrid grids on a number of different distributed memory parallel systems and is now routinely used to perform industrial scale aeronautical simulations. Copyright

Universal fuzzy integral sliding-mode controllers for stochastic nonlinear systems.

PubMed

Gao, Qing; Liu, Lu; Feng, Gang; Wang, Yong

2014-12-01

In this paper, the universal integral sliding-mode controller problem for the general stochastic nonlinear systems modeled by Itô type stochastic differential equations is investigated. One of the main contributions is that a novel dynamic integral sliding mode control (DISMC) scheme is developed for stochastic nonlinear systems based on their stochastic T-S fuzzy approximation models. The key advantage of the proposed DISMC scheme is that two very restrictive assumptions in most existing ISMC approaches to stochastic fuzzy systems have been removed. Based on the stochastic Lyapunov theory, it is shown that the closed-loop control system trajectories are kept on the integral sliding surface almost surely since the initial time, and moreover, the stochastic stability of the sliding motion can be guaranteed in terms of linear matrix inequalities. Another main contribution is that the results of universal fuzzy integral sliding-mode controllers for two classes of stochastic nonlinear systems, along with constructive procedures to obtain the universal fuzzy integral sliding-mode controllers, are provided, respectively. Simulation results from an inverted pendulum example are presented to illustrate the advantages and effectiveness of the proposed approaches.

Research activities at the Center for Modeling of Turbulence and Transition

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing

1993-01-01

The main research activities at the Center for Modeling of Turbulence and Transition (CMOTT) are described. The research objective of CMOTT is to improve and/or develop turbulence and transition models for propulsion systems. The flows of interest in propulsion systems can be both compressible and incompressible, three dimensional, bounded by complex wall geometries, chemically reacting, and involve 'bypass' transition. The most relevant turbulence and transition models for the above flows are one- and two-equation eddy viscosity models, Reynolds stress algebraic- and transport-equation models, pdf models, and multiple-scale models. All these models are classified as one-point closure schemes since only one-point (in time and space) turbulent correlations, such as second moments (Reynolds stresses and turbulent heat fluxes) and third moments, are involved. In computational fluid dynamics, all turbulent quantities are one-point correlations. Therefore, the study of one-point turbulent closure schemes is the focus of our turbulence research. However, other research, such as the renormalization group theory, the direct interaction approximation method, and numerical simulations are also pursued to support the development of turbulence modeling.

Dynamic principle for ensemble control tools.

PubMed

Samoletov, A; Vasiev, B

2017-11-28

Dynamical equations describing physical systems in contact with a thermal bath are commonly extended by mathematical tools called "thermostats." These tools are designed for sampling ensembles in statistical mechanics. Here we propose a dynamic principle underlying a range of thermostats which is derived using fundamental laws of statistical physics and ensures invariance of the canonical measure. The principle covers both stochastic and deterministic thermostat schemes. Our method has a clear advantage over a range of proposed and widely used thermostat schemes that are based on formal mathematical reasoning. Following the derivation of the proposed principle, we show its generality and illustrate its applications including design of temperature control tools that differ from the Nosé-Hoover-Langevin scheme.

Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory

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

Mundt, Michael; Kuemmel, Stephan

2006-08-15

The integral equation for the time-dependent optimized effective potential (TDOEP) in time-dependent density-functional theory is transformed into a set of partial-differential equations. These equations only involve occupied Kohn-Sham orbitals and orbital shifts resulting from the difference between the exchange-correlation potential and the orbital-dependent potential. Due to the success of an analog scheme in the static case, a scheme that propagates orbitals and orbital shifts in real time is a natural candidate for an exact solution of the TDOEP equation. We investigate the numerical stability of such a scheme. An approximation beyond the Krieger-Li-Iafrate approximation for the time-dependent exchange-correlation potential ismore » analyzed.« less

Decision-aided ICI mitigation with time-domain average approximation in CO-OFDM

NASA Astrophysics Data System (ADS)

Ren, Hongliang; Cai, Jiaxing; Ye, Xin; Lu, Jin; Cao, Quanjun; Guo, Shuqin; Xue, Lin-lin; Qin, Yali; Hu, Weisheng

2015-07-01

We introduce and investigate the feasibility of a novel iterative blind phase noise inter-carrier interference (ICI) mitigation scheme for coherent optical orthogonal frequency division multiplexing (CO-OFDM) systems. The ICI mitigation scheme is performed through the combination of frequency-domain symbol decision-aided estimation and the ICI phase noise time-average approximation. An additional initial decision process with suitable threshold is introduced in order to suppress the decision error symbols. Our proposed ICI mitigation scheme is proved to be effective in removing the ICI for a simulated CO-OFDM with 16-QAM modulation format. With the slightly high computational complexity, it outperforms the time-domain average blind ICI (Avg-BL-ICI) algorithm at a relatively wide laser line-width and high OSNR.

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics

PubMed Central

Ganzenmüller, Georg C.; Hiermaier, Stefan; Steinhauser, Martin O.

2012-01-01

We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy) thermostat and is designed to handle strong temperature gradients across the atomistic/continuum domain interface. The fundamentally different definitions of temperature in the continuum and atomistic domain – internal energy and heat capacity versus particle velocity – are accounted for in a straightforward and conceptually intuitive way by the DPDE thermostat. We verify the here-proposed scheme using a fluid, which is simultaneously represented as a continuum using Smooth Particle Hydrodynamics, and as an atomistically resolved liquid using Molecular Dynamics. In the case of equilibrium contact between both domains, we show that the correct microscopic equilibrium properties of the atomistic fluid are obtained. As an example of a strong non-equilibrium situation, we consider the propagation of a steady shock-wave from the continuum domain into the atomistic domain, and show that the coupling scheme conserves both energy and shock-wave dynamics. To demonstrate the applicability of our scheme to real systems, we consider shock loading of a phospholipid bilayer immersed in water in a multi-scale simulation, an interesting topic of biological relevance. PMID:23300586

Jerk-level synchronous repetitive motion scheme with gradient-type and zeroing-type dynamics algorithms applied to dual-arm redundant robot system control

NASA Astrophysics Data System (ADS)

Chen, Dechao; Zhang, Yunong

2017-10-01

Dual-arm redundant robot systems are usually required to handle primary tasks, repetitively and synchronously in practical applications. In this paper, a jerk-level synchronous repetitive motion scheme is proposed to remedy the joint-angle drift phenomenon and achieve the synchronous control of a dual-arm redundant robot system. The proposed scheme is novelly resolved at jerk level, which makes the joint variables, i.e. joint angles, joint velocities and joint accelerations, smooth and bounded. In addition, two types of dynamics algorithms, i.e. gradient-type (G-type) and zeroing-type (Z-type) dynamics algorithms, for the design of repetitive motion variable vectors, are presented in detail with the corresponding circuit schematics. Subsequently, the proposed scheme is reformulated as two dynamical quadratic programs (DQPs) and further integrated into a unified DQP (UDQP) for the synchronous control of a dual-arm robot system. The optimal solution of the UDQP is found by the piecewise-linear projection equation neural network. Moreover, simulations and comparisons based on a six-degrees-of-freedom planar dual-arm redundant robot system substantiate the operation effectiveness and tracking accuracy of the robot system with the proposed scheme for repetitive motion and synchronous control.

Calculations of Hubbard U from first-principles

NASA Astrophysics Data System (ADS)

Aryasetiawan, F.; Karlsson, K.; Jepsen, O.; Schönberger, U.

2006-09-01

The Hubbard U of the 3d transition metal series as well as SrVO3 , YTiO3 , Ce, and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in good accord with the values often used in model calculations but for some cases the estimated values are somewhat smaller than those used in the literature. We have also calculated the frequency-dependent U for some of the materials. The strong frequency dependence of U in some of the cases considered in this paper suggests that the static value of U may not be the most appropriate one to use in model calculations. We have also made comparison with the constrained local density approximation (LDA) method and found some discrepancies in a number of cases. We emphasize that our scheme and the constrained local density approximation LDA method theoretically ought to give similar results and the discrepancies may be attributed to technical difficulties in performing calculations based on currently implemented constrained LDA schemes.

Evaluation of multicast schemes in optical burst-switched networks: the case with dynamic sessions

NASA Astrophysics Data System (ADS)

Jeong, Myoungki; Qiao, Chunming; Xiong, Yijun; Vandenhoute, Marc

2000-10-01

In this paper, we evaluate the performance of several multicast schemes in optical burst-switched WDM networks taking into accounts the overheads due to control packets and guard bands (Gbs) of bursts on separate channels (wavelengths). A straightforward scheme is called Separate Multicasting (S-MCAST) where each source node constructs separate bursts for its multicast (per each multicast session) and unicast traffic. To reduce the overhead due to Gbs (and control packets), one may piggyback the multicast traffic in bursts containing unicast traffic using a scheme called Multiple Unicasting (M-UCAST). The third scheme is called Tree-Shared Multicasting (TS-MCAST) wehreby multicast traffic belonging to multiple multicast sesions can be mixed together in a burst, which is delivered via a shared multicast tree. In [1], we have evaluated several multicast schemes with static sessions at the flow level. In this paper, we perform a simple analysis for the multicast schemes and evaluate the performance of three multicast schemes, focusing on the case with dynamic sessions in terms of the link utilization, bandwidth consumption, blocking (loss) probability, goodput and the processing loads.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.

PubMed

Caricato, Marco

2018-04-07

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

NASA Astrophysics Data System (ADS)

Caricato, Marco

2018-04-01

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

An entropy stable nodal discontinuous Galerkin method for the two dimensional shallow water equations on unstructured curvilinear meshes with discontinuous bathymetry

NASA Astrophysics Data System (ADS)

Wintermeyer, Niklas; Winters, Andrew R.; Gassner, Gregor J.; Kopriva, David A.

2017-07-01

We design an arbitrary high-order accurate nodal discontinuous Galerkin spectral element approximation for the non-linear two dimensional shallow water equations with non-constant, possibly discontinuous, bathymetry on unstructured, possibly curved, quadrilateral meshes. The scheme is derived from an equivalent flux differencing formulation of the split form of the equations. We prove that this discretization exactly preserves the local mass and momentum. Furthermore, combined with a special numerical interface flux function, the method exactly preserves the mathematical entropy, which is the total energy for the shallow water equations. By adding a specific form of interface dissipation to the baseline entropy conserving scheme we create a provably entropy stable scheme. That is, the numerical scheme discretely satisfies the second law of thermodynamics. Finally, with a particular discretization of the bathymetry source term we prove that the numerical approximation is well-balanced. We provide numerical examples that verify the theoretical findings and furthermore provide an application of the scheme for a partial break of a curved dam test problem.

Dynamic neural network-based methods for compensation of nonlinear effects in multimode communication lines

NASA Astrophysics Data System (ADS)

Sidelnikov, O. S.; Redyuk, A. A.; Sygletos, S.

2017-12-01

We consider neural network-based schemes of digital signal processing. It is shown that the use of a dynamic neural network-based scheme of signal processing ensures an increase in the optical signal transmission quality in comparison with that provided by other methods for nonlinear distortion compensation.

Optimal variable flip angle schemes for dynamic acquisition of exchanging hyperpolarized substrates

NASA Astrophysics Data System (ADS)

Xing, Yan; Reed, Galen D.; Pauly, John M.; Kerr, Adam B.; Larson, Peder E. Z.

2013-09-01

In metabolic MRI with hyperpolarized contrast agents, the signal levels vary over time due to T1 decay, T2 decay following RF excitations, and metabolic conversion. Efficient usage of the nonrenewable hyperpolarized magnetization requires specialized RF pulse schemes. In this work, we introduce two novel variable flip angle schemes for dynamic hyperpolarized MRI in which the flip angle is varied between excitations and between metabolites. These were optimized to distribute the magnetization relatively evenly throughout the acquisition by accounting for T1 decay, prior RF excitations, and metabolic conversion. Simulation results are presented to confirm the flip angle designs and evaluate the variability of signal dynamics across typical ranges of T1 and metabolic conversion. They were implemented using multiband spectral-spatial RF pulses to independently modulate the flip angle at various chemical shift frequencies. With these schemes we observed increased SNR of [1-13C]lactate generated from [1-13C]pyruvate, particularly at later time points. This will allow for improved characterization of tissue perfusion and metabolic profiles in dynamic hyperpolarized MRI.

Upon Generating (2+1)-dimensional Dynamical Systems

NASA Astrophysics Data System (ADS)

Zhang, Yufeng; Bai, Yang; Wu, Lixin

2016-06-01

Under the framework of the Adler-Gel'fand-Dikii(AGD) scheme, we first propose two Hamiltonian operator pairs over a noncommutative ring so that we construct a new dynamical system in 2+1 dimensions, then we get a generalized special Novikov-Veselov (NV) equation via the Manakov triple. Then with the aid of a special symmetric Lie algebra of a reductive homogeneous group G, we adopt the Tu-Andrushkiw-Huang (TAH) scheme to generate a new integrable (2+1)-dimensional dynamical system and its Hamiltonian structure, which can reduce to the well-known (2+1)-dimensional Davey-Stewartson (DS) hierarchy. Finally, we extend the binormial residue representation (briefly BRR) scheme to the super higher dimensional integrable hierarchies with the help of a super subalgebra of the super Lie algebra sl(2/1), which is also a kind of symmetric Lie algebra of the reductive homogeneous group G. As applications, we obtain a super 2+1 dimensional MKdV hierarchy which can be reduced to a super 2+1 dimensional generalized AKNS equation. Finally, we compare the advantages and the shortcomings for the three schemes to generate integrable dynamical systems.

Quantum-like model of unconscious–conscious dynamics

PubMed Central

Khrennikov, Andrei

2015-01-01

We present a quantum-like model of sensation–perception dynamics (originated in Helmholtz theory of unconscious inference) based on the theory of quantum apparatuses and instruments. We illustrate our approach with the model of bistable perception of a particular ambiguous figure, the Schröder stair. This is a concrete model for unconscious and conscious processing of information and their interaction. The starting point of our quantum-like journey was the observation that perception dynamics is essentially contextual which implies impossibility of (straightforward) embedding of experimental statistical data in the classical (Kolmogorov, 1933) framework of probability theory. This motivates application of nonclassical probabilistic schemes. And the quantum formalism provides a variety of the well-approved and mathematically elegant probabilistic schemes to handle results of measurements. The theory of quantum apparatuses and instruments is the most general quantum scheme describing measurements and it is natural to explore it to model the sensation–perception dynamics. In particular, this theory provides the scheme of indirect quantum measurements which we apply to model unconscious inference leading to transition from sensations to perceptions. PMID:26283979

Distributed Sleep Scheduling in Wireless Sensor Networks via Fractional Domatic Partitioning

NASA Astrophysics Data System (ADS)

Schumacher, André; Haanpää, Harri

We consider setting up sleep scheduling in sensor networks. We formulate the problem as an instance of the fractional domatic partition problem and obtain a distributed approximation algorithm by applying linear programming approximation techniques. Our algorithm is an application of the Garg-Könemann (GK) scheme that requires solving an instance of the minimum weight dominating set (MWDS) problem as a subroutine. Our two main contributions are a distributed implementation of the GK scheme for the sleep-scheduling problem and a novel asynchronous distributed algorithm for approximating MWDS based on a primal-dual analysis of Chvátal's set-cover algorithm. We evaluate our algorithm with ns2 simulations.

Rigorous Free-Fermion Entanglement Renormalization from Wavelet Theory

NASA Astrophysics Data System (ADS)

Haegeman, Jutho; Swingle, Brian; Walter, Michael; Cotler, Jordan; Evenbly, Glen; Scholz, Volkher B.

2018-01-01

We construct entanglement renormalization schemes that provably approximate the ground states of noninteracting-fermion nearest-neighbor hopping Hamiltonians on the one-dimensional discrete line and the two-dimensional square lattice. These schemes give hierarchical quantum circuits that build up the states from unentangled degrees of freedom. The circuits are based on pairs of discrete wavelet transforms, which are approximately related by a "half-shift": translation by half a unit cell. The presence of the Fermi surface in the two-dimensional model requires a special kind of circuit architecture to properly capture the entanglement in the ground state. We show how the error in the approximation can be controlled without ever performing a variational optimization.

A Constant-Factor Approximation Algorithm for the Link Building Problem

NASA Astrophysics Data System (ADS)

Olsen, Martin; Viglas, Anastasios; Zvedeniouk, Ilia

In this work we consider the problem of maximizing the PageRank of a given target node in a graph by adding k new links. We consider the case that the new links must point to the given target node (backlinks). Previous work [7] shows that this problem has no fully polynomial time approximation schemes unless P = NP. We present a polynomial time algorithm yielding a PageRank value within a constant factor from the optimal. We also consider the naive algorithm where we choose backlinks from nodes with high PageRank values compared to the outdegree and show that the naive algorithm performs much worse on certain graphs compared to the constant factor approximation scheme.

State estimation of stochastic non-linear hybrid dynamic system using an interacting multiple model algorithm.

PubMed

Elenchezhiyan, M; Prakash, J

2015-09-01

In this work, state estimation schemes for non-linear hybrid dynamic systems subjected to stochastic state disturbances and random errors in measurements using interacting multiple-model (IMM) algorithms are formulated. In order to compute both discrete modes and continuous state estimates of a hybrid dynamic system either an IMM extended Kalman filter (IMM-EKF) or an IMM based derivative-free Kalman filters is proposed in this study. The efficacy of the proposed IMM based state estimation schemes is demonstrated by conducting Monte-Carlo simulation studies on the two-tank hybrid system and switched non-isothermal continuous stirred tank reactor system. Extensive simulation studies reveal that the proposed IMM based state estimation schemes are able to generate fairly accurate continuous state estimates and discrete modes. In the presence and absence of sensor bias, the simulation studies reveal that the proposed IMM unscented Kalman filter (IMM-UKF) based simultaneous state and parameter estimation scheme outperforms multiple-model UKF (MM-UKF) based simultaneous state and parameter estimation scheme. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Reinforcement learning neural-network-based controller for nonlinear discrete-time systems with input constraints.

PubMed

He, Pingan; Jagannathan, S

2007-04-01

A novel adaptive-critic-based neural network (NN) controller in discrete time is designed to deliver a desired tracking performance for a class of nonlinear systems in the presence of actuator constraints. The constraints of the actuator are treated in the controller design as the saturation nonlinearity. The adaptive critic NN controller architecture based on state feedback includes two NNs: the critic NN is used to approximate the "strategic" utility function, whereas the action NN is employed to minimize both the strategic utility function and the unknown nonlinear dynamic estimation errors. The critic and action NN weight updates are derived by minimizing certain quadratic performance indexes. Using the Lyapunov approach and with novel weight updates, the uniformly ultimate boundedness of the closed-loop tracking error and weight estimates is shown in the presence of NN approximation errors and bounded unknown disturbances. The proposed NN controller works in the presence of multiple nonlinearities, unlike other schemes that normally approximate one nonlinearity. Moreover, the adaptive critic NN controller does not require an explicit offline training phase, and the NN weights can be initialized at zero or random. Simulation results justify the theoretical analysis.

A comparison of washout filters using a human dynamic orientation model. M.S. Thesis

NASA Technical Reports Server (NTRS)

Riedel, S. A.

1977-01-01

The Ormsby model of human dynamic orientation, a discrete time computer program, was used to provide a vestibular explanation for observed differences between two washout schemes. These washout schemes, a linear washout and a nonlinear washout, were subjectively evaluated. It was found that the linear washout presented false rate cues, causing pilots to rate the simulation fidelity of the linear scheme much lower than the nonlinear scheme. By inputting these motion histories into the Ormsby model, it was shown that the linear filter causes discontinuities in the pilot's perceived angular velocity, resulting in the sensation of an anomalous rate cue. This phenomenon does not occur with the use of the nonlinear filter.

Total Variation Diminishing (TVD) schemes of uniform accuracy

NASA Technical Reports Server (NTRS)

Hartwich, PETER-M.; Hsu, Chung-Hao; Liu, C. H.

1988-01-01

Explicit second-order accurate finite-difference schemes for the approximation of hyperbolic conservation laws are presented. These schemes are nonlinear even for the constant coefficient case. They are based on first-order upwind schemes. Their accuracy is enhanced by locally replacing the first-order one-sided differences with either second-order one-sided differences or central differences or a blend thereof. The appropriate local difference stencils are selected such that they give TVD schemes of uniform second-order accuracy in the scalar, or linear systems, case. Like conventional TVD schemes, the new schemes avoid a Gibbs phenomenon at discontinuities of the solution, but they do not switch back to first-order accuracy, in the sense of truncation error, at extrema of the solution. The performance of the new schemes is demonstrated in several numerical tests.

Approximating the linear quadratic optimal control law for hereditary systems with delays in the control

NASA Technical Reports Server (NTRS)

Milman, Mark H.

1987-01-01

The fundamental control synthesis issue of establishing a priori convergence rates of approximation schemes for feedback controllers for a class of distributed parameter systems is addressed within the context of hereditary systems. Specifically, a factorization approach is presented for deriving approximations to the optimal feedback gains for the linear regulator-quadratic cost problem associated with time-varying functional differential equations with control delays. The approach is based on a discretization of the state penalty which leads to a simple structure for the feedback control law. General properties of the Volterra factors of Hilbert-Schmidt operators are then used to obtain convergence results for the controls, trajectories and feedback kernels. Two algorithms are derived from the basic approximation scheme, including a fast algorithm, in the time-invariant case. A numerical example is also considered.

A three-dimensional multiphase flow model for assesing NAPL contamination in porous and fractured media, 1. Formulation

NASA Astrophysics Data System (ADS)

Huyakorn, P. S.; Panday, S.; Wu, Y. S.

1994-06-01

A three-dimensional, three-phase numerical model is presented for stimulating the movement on non-aqueous-phase liquids (NAPL's) through porous and fractured media. The model is designed for practical application to a wide variety of contamination and remediation scenarios involving light or dense NAPL's in heterogeneous subsurface systems. The model formulation is first derived for three-phase flow of water, NAPL and air (or vapor) in porous media. The formulation is then extended to handle fractured systems using the dual-porosity and discrete-fracture modeling approaches The model accommodates a wide variety of boundary conditions, including withdrawal and injection well conditions which are treated rigorously using fully implicit schemes. The three-phase of formulation collapses to its simpler forms when air-phase dynamics are neglected, capillary effects are neglected, or two-phase-air-liquid, liquid-liquid systems with one or two active phases are considered. A Galerkin procedure with upstream weighting of fluid mobilities, storage matrix lumping, and fully implicit treatment of nonlinear coefficients and well conditions is used. A variety of nodal connectivity schemes leading to finite-difference, finite-element and hybrid spatial approximations in three dimensions are incorporated in the formulation. Selection of primary variables and evaluation of the terms of the Jacobian matrix for the Newton-Raphson linearized equations is discussed. The various nodal lattice options, and their significance to the computational time and memory requirements with regards to the block-Orthomin solution scheme are noted. Aggressive time-stepping schemes and under-relaxation formulas implemented in the code further alleviate the computational burden.

Blind Compressed Sensing Enables 3-Dimensional Dynamic Free Breathing Magnetic Resonance Imaging of Lung Volumes and Diaphragm Motion.

PubMed

Bhave, Sampada; Lingala, Sajan Goud; Newell, John D; Nagle, Scott K; Jacob, Mathews

2016-06-01

The objective of this study was to increase the spatial and temporal resolution of dynamic 3-dimensional (3D) magnetic resonance imaging (MRI) of lung volumes and diaphragm motion. To achieve this goal, we evaluate the utility of the proposed blind compressed sensing (BCS) algorithm to recover data from highly undersampled measurements. We evaluated the performance of the BCS scheme to recover dynamic data sets from retrospectively and prospectively undersampled measurements. We also compared its performance against that of view-sharing, the nuclear norm minimization scheme, and the l1 Fourier sparsity regularization scheme. Quantitative experiments were performed on a healthy subject using a fully sampled 2D data set with uniform radial sampling, which was retrospectively undersampled with 16 radial spokes per frame to correspond to an undersampling factor of 8. The images obtained from the 4 reconstruction schemes were compared with the fully sampled data using mean square error and normalized high-frequency error metrics. The schemes were also compared using prospective 3D data acquired on a Siemens 3 T TIM TRIO MRI scanner on 8 healthy subjects during free breathing. Two expert cardiothoracic radiologists (R1 and R2) qualitatively evaluated the reconstructed 3D data sets using a 5-point scale (0-4) on the basis of spatial resolution, temporal resolution, and presence of aliasing artifacts. The BCS scheme gives better reconstructions (mean square error = 0.0232 and normalized high frequency = 0.133) than the other schemes in the 2D retrospective undersampling experiments, producing minimally distorted reconstructions up to an acceleration factor of 8 (16 radial spokes per frame). The prospective 3D experiments show that the BCS scheme provides visually improved reconstructions than the other schemes do. The BCS scheme provides improved qualitative scores over nuclear norm and l1 Fourier sparsity regularization schemes in the temporal blurring and spatial blurring categories. The qualitative scores for aliasing artifacts in the images reconstructed by nuclear norm scheme and BCS scheme are comparable.The comparisons of the tidal volume changes also show that the BCS scheme has less temporal blurring as compared with the nuclear norm minimization scheme and the l1 Fourier sparsity regularization scheme. The minute ventilation estimated by BCS for tidal breathing in supine position (4 L/min) and the measured supine inspiratory capacity (1.5 L) is in good correlation with the literature. The improved performance of BCS can be explained by its ability to efficiently adapt to the data, thus providing a richer representation of the signal. The feasibility of the BCS scheme was demonstrated for dynamic 3D free breathing MRI of lung volumes and diaphragm motion. A temporal resolution of ∼500 milliseconds, spatial resolution of 2.7 × 2.7 × 10 mm, with whole lung coverage (16 slices) was achieved using the BCS scheme.

Numerical Schemes and Computational Studies for Dynamically Orthogonal Equations (Multidisciplinary Simulation, Estimation, and Assimilation Systems: Reports in Ocean Science and Engineering)

DTIC Science & Technology

2011-08-01

heat transfers [49, 52]. However, the DO method has not yet been applied to Boussinesq flows, and the numerical challenges of the DO decomposition for...used a PCE scheme to study mixing in a two-dimensional (2D) microchannel and improved the efficiency of their solution scheme by decoupling the...to several Navier-Stokes flows and their stochastic dynamics has been studied, including mean-mode and mode-mode energy transfers for 2D flows and

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

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

White, Alexander J.; Center for Nonlinear Studies; Gorshkov, Vyacheslav N.

2014-11-14

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantummore » mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.« less

On the security of a dynamic ID-based authentication scheme for telecare medical information systems.

PubMed

Lin, Han-Yu

2013-04-01

Telecare medical information systems (TMISs) are increasingly popular technologies for healthcare applications. Using TMISs, physicians and caregivers can monitor the vital signs of patients remotely. Since the database of TMISs stores patients' electronic medical records (EMRs), only authorized users should be granted the access to this information for the privacy concern. To keep the user anonymity, recently, Chen et al. proposed a dynamic ID-based authentication scheme for telecare medical information system. They claimed that their scheme is more secure and robust for use in a TMIS. However, we will demonstrate that their scheme fails to satisfy the user anonymity due to the dictionary attacks. It is also possible to derive a user password in case of smart card loss attacks. Additionally, an improved scheme eliminating these weaknesses is also presented.

On Formulations of Discontinuous Galerkin and Related Methods for Conservation Laws

NASA Technical Reports Server (NTRS)

Huynh, H. T.

2014-01-01

A formulation for the discontinuous Galerkin (DG) method that leads to solutions using the differential form of the equation (as opposed to the standard integral form) is presented. The formulation includes (a) a derivative calculation that involves only data within each cell with no data interaction among cells, and (b) for each cell, corrections to this derivative that deal with the jumps in fluxes at the cell boundaries and allow data across cells to interact. The derivative with no interaction is obtained by a projection, but for nodal-type methods, evaluating this derivative by interpolation at the nodal points is more economical. The corrections are derived using the approximate (Dirac) delta functions. The formulation results in a family of schemes: different approximate delta functions give rise to different methods. It is shown that the current formulation is essentially equivalent to the flux reconstruction (FR) formulation. Due to the use of approximate delta functions, an energy stability proof simpler than that of Vincent, Castonguay, and Jameson (2011) for a family of schemes is derived. Accuracy and stability of resulting schemes are discussed via Fourier analyses. Similar to FR, the current formulation provides a unifying framework for high-order methods by recovering the DG, spectral difference (SD), and spectral volume (SV) schemes. It also yields stable, accurate, and economical methods.

Application of the θ-method to a telegraphic model of fluid flow in a dual-porosity medium

NASA Astrophysics Data System (ADS)

González-Calderón, Alfredo; Vivas-Cruz, Luis X.; Herrera-Hernández, Erik César

2018-01-01

This work focuses mainly on the study of numerical solutions, which are obtained using the θ-method, of a generalized Warren and Root model that includes a second-order wave-like equation in its formulation. The solutions approximately describe the single-phase hydraulic head in fractures by considering the finite velocity of propagation by means of a Cattaneo-like equation. The corresponding discretized model is obtained by utilizing a non-uniform grid and a non-uniform time step. A simple relationship is proposed to give the time-step distribution. Convergence is analyzed by comparing results from explicit, fully implicit, and Crank-Nicolson schemes with exact solutions: a telegraphic model of fluid flow in a single-porosity reservoir with relaxation dynamics, the Warren and Root model, and our studied model, which is solved with the inverse Laplace transform. We find that the flux and the hydraulic head have spurious oscillations that most often appear in small-time solutions but are attenuated as the solution time progresses. Furthermore, we show that the finite difference method is unable to reproduce the exact flux at time zero. Obtaining results for oilfield production times, which are in the order of months in real units, is only feasible using parallel implicit schemes. In addition, we propose simple parallel algorithms for the memory flux and for the explicit scheme.

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

PubMed

Boereboom, Jelle M; Potestio, Raffaello; Donadio, Davide; Bulo, Rosa E

2016-08-09

Adaptive quantum mechanical (QM)/molecular mechanical (MM) methods enable efficient molecular simulations of chemistry in solution. Reactive subregions are modeled with an accurate QM potential energy expression while the rest of the system is described in a more approximate manner (MM). As solvent molecules diffuse in and out of the reactive region, they are gradually included into (and excluded from) the QM expression. It would be desirable to model such a system with a single adaptive Hamiltonian, but thus far this has resulted in distorted structures at the boundary between the two regions. Solving this long outstanding problem will allow microcanonical adaptive QM/MM simulations that can be used to obtain vibrational spectra and dynamical properties. The difficulty lies in the complex QM potential energy expression, with a many-body expansion that contains higher order terms. Here, we outline a Hamiltonian adaptive multiscale scheme within the framework of many-body potentials. The adaptive expressions are entirely general, and complementary to all standard (nonadaptive) QM/MM embedding schemes available. We demonstrate the merit of our approach on a molecular system defined by two different MM potentials (MM/MM'). For the long-range interactions a numerical scheme is used (particle mesh Ewald), which yields energy expressions that are many-body in nature. Our Hamiltonian approach is the first to provide both energy conservation and the correct solvent structure everywhere in this system.

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory.

PubMed

Qi, Shuanhu; Schmid, Friederike

2017-11-08

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.

COMPARISON OF NUMERICAL SCHEMES FOR SOLVING A SPHERICAL PARTICLE DIFFUSION EQUATION

EPA Science Inventory

A new robust iterative numerical scheme was developed for a nonlinear diffusive model that described sorption dynamics in spherical particle suspensions. he numerical scheme had been applied to finite difference and finite element models that showed rapid convergence and stabilit...

Active synchronization between two different chaotic dynamical system

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

Maheri, M.; Arifin, N. Md; Ismail, F.

2015-05-15

In this paper we investigate on the synchronization problem between two different chaotic dynamical system based on the Lyapunov stability theorem by using nonlinear control functions. Active control schemes are used for synchronization Liu system as drive and Rossler system as response. Numerical simulation by using Maple software are used to show effectiveness of the proposed schemes.

Algorithmic trends in computational fluid dynamics; The Institute for Computer Applications in Science and Engineering (ICASE)/LaRC Workshop, NASA Langley Research Center, Hampton, VA, US, Sep. 15-17, 1991

NASA Technical Reports Server (NTRS)

Hussaini, M. Y. (Editor); Kumar, A. (Editor); Salas, M. D. (Editor)

1993-01-01

The purpose here is to assess the state of the art in the areas of numerical analysis that are particularly relevant to computational fluid dynamics (CFD), to identify promising new developments in various areas of numerical analysis that will impact CFD, and to establish a long-term perspective focusing on opportunities and needs. Overviews are given of discretization schemes, computational fluid dynamics, algorithmic trends in CFD for aerospace flow field calculations, simulation of compressible viscous flow, and massively parallel computation. Also discussed are accerelation methods, spectral and high-order methods, multi-resolution and subcell resolution schemes, and inherently multidimensional schemes.

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

DOE PAGES

Abhyankar, Shrirang; Constantinescu, Emil M.; Smith, Barry F.; ...

2016-11-07

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including amore » real utility network, show good scalability on different computing architectures.« less

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

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

Abhyankar, Shrirang; Constantinescu, Emil M.; Smith, Barry F.

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including amore » real utility network, show good scalability on different computing architectures.« less

Numerical scheme approximating solution and parameters in a beam equation

NASA Astrophysics Data System (ADS)

Ferdinand, Robert R.

2003-12-01

We present a mathematical model which describes vibration in a metallic beam about its equilibrium position. This model takes the form of a nonlinear second-order (in time) and fourth-order (in space) partial differential equation with boundary and initial conditions. A finite-element Galerkin approximation scheme is used to estimate model solution. Infinite-dimensional model parameters are then estimated numerically using an inverse method procedure which involves the minimization of a least-squares cost functional. Numerical results are presented and future work to be done is discussed.

Excess entropy scaling for the segmental and global dynamics of polyethylene melts.

PubMed

Voyiatzis, Evangelos; Müller-Plathe, Florian; Böhm, Michael C

2014-11-28

The range of validity of the Rosenfeld and Dzugutov excess entropy scaling laws is analyzed for unentangled linear polyethylene chains. We consider two segmental dynamical quantities, i.e. the bond and the torsional relaxation times, and two global ones, i.e. the chain diffusion coefficient and the viscosity. The excess entropy is approximated by either a series expansion of the entropy in terms of the pair correlation function or by an equation of state for polymers developed in the context of the self associating fluid theory. For the whole range of temperatures and chain lengths considered, the two estimates of the excess entropy are linearly correlated. The scaled bond and torsional relaxation times fall into a master curve irrespective of the chain length and the employed scaling scheme. Both quantities depend non-linearly on the excess entropy. For a fixed chain length, the reduced diffusion coefficient and viscosity scale linearly with the excess entropy. An empirical reduction to a chain length-independent master curve is accessible for both dynamic quantities. The Dzugutov scheme predicts an increased value of the scaled diffusion coefficient with increasing chain length which contrasts physical expectations. The origin of this trend can be traced back to the density dependence of the scaling factors. This finding has not been observed previously for Lennard-Jones chain systems (Macromolecules, 2013, 46, 8710-8723). Thus, it limits the applicability of the Dzugutov approach to polymers. In connection with diffusion coefficients and viscosities, the Rosenfeld scaling law appears to be of higher quality than the Dzugutov approach. An empirical excess entropy scaling is also proposed which leads to a chain length-independent correlation. It is expected to be valid for polymers in the Rouse regime.

A Benchmarking setup for Coupled Earthquake Cycle - Dynamic Rupture - Tsunami Simulations

NASA Astrophysics Data System (ADS)

Behrens, Joern; Bader, Michael; van Dinther, Ylona; Gabriel, Alice-Agnes; Madden, Elizabeth H.; Ulrich, Thomas; Uphoff, Carsten; Vater, Stefan; Wollherr, Stephanie; van Zelst, Iris

2017-04-01

We developed a simulation framework for coupled physics-based earthquake rupture generation with tsunami propagation and inundation on a simplified subduction zone system for the project "Advanced Simulation of Coupled Earthquake and Tsunami Events" (ASCETE, funded by the Volkswagen Foundation). Here, we present a benchmarking setup that can be used for complex rupture models. The workflow begins with a 2D seismo-thermo-mechanical earthquake cycle model representing long term deformation along a planar, shallowly dipping subduction zone interface. Slip instabilities that approximate earthquakes arise spontaneously along the subduction zone interface in this model. The absolute stress field and material properties for a single slip event are used as initial conditions for a dynamic earthquake rupture model.The rupture simulation is performed with SeisSol, which uses an ADER discontinuous Galerkin discretization scheme with an unstructured tetrahedral mesh. The seafloor displacements resulting from this rupture are transferred to the tsunami model with a simple coastal run-up profile. An adaptive mesh discretizing the shallow water equations with a Runge-Kutta discontinuous Galerkin (RKDG) scheme subsequently allows for an accurate and efficient representation of the tsunami evolution and inundation at the coast. This workflow allows for evaluation of how the rupture behavior affects the hydrodynamic wave propagation and coastal inundation. We present coupled results for differing earthquake scenarios. Examples include megathrust only ruptures versus ruptures with splay fault branching off the megathrust near the surface. Coupling to the tsunami simulation component is performed either dynamically (time dependent) or statically, resulting in differing tsunami wave and inundation behavior. The simplified topographical setup allows for systematic parameter studies and reproducible physical studies.

An online outlier identification and removal scheme for improving fault detection performance.

PubMed

Ferdowsi, Hasan; Jagannathan, Sarangapani; Zawodniok, Maciej

2014-05-01

Measured data or states for a nonlinear dynamic system is usually contaminated by outliers. Identifying and removing outliers will make the data (or system states) more trustworthy and reliable since outliers in the measured data (or states) can cause missed or false alarms during fault diagnosis. In addition, faults can make the system states nonstationary needing a novel analytical model-based fault detection (FD) framework. In this paper, an online outlier identification and removal (OIR) scheme is proposed for a nonlinear dynamic system. Since the dynamics of the system can experience unknown changes due to faults, traditional observer-based techniques cannot be used to remove the outliers. The OIR scheme uses a neural network (NN) to estimate the actual system states from measured system states involving outliers. With this method, the outlier detection is performed online at each time instant by finding the difference between the estimated and the measured states and comparing its median with its standard deviation over a moving time window. The NN weight update law in OIR is designed such that the detected outliers will have no effect on the state estimation, which is subsequently used for model-based fault diagnosis. In addition, since the OIR estimator cannot distinguish between the faulty or healthy operating conditions, a separate model-based observer is designed for fault diagnosis, which uses the OIR scheme as a preprocessing unit to improve the FD performance. The stability analysis of both OIR and fault diagnosis schemes are introduced. Finally, a three-tank benchmarking system and a simple linear system are used to verify the proposed scheme in simulations, and then the scheme is applied on an axial piston pump testbed. The scheme can be applied to nonlinear systems whose dynamics and underlying distribution of states are subjected to change due to both unknown faults and operating conditions.

A novel representation for planning 3-D collision-free paths

NASA Technical Reports Server (NTRS)

Bonner, Susan; Kelley, Robert B.

1990-01-01

A new scheme for the representation of objects, the successive spherical approximation (SSA), facilitates the rapid planning of collision-free paths in a dynamic three-dimensional environment. The hierarchical nature of the SSA allows collisions to be determined efficiently while still providing an exact representation of objects. The rapidity with which collisions can be detected, less than 1 sec per environment object per path, makes it possible to use a generate-and-test path-planning strategy driven by human conceptual knowledge to determine collision-free paths in a matter of seconds on a Sun 3/180 computer. A hierarchy of rules, based on the concept of a free space cell, is used to find heuristically satisfying collision-free paths in a structured environment.

Wide-area Power System Damping Control Coordination Based on Particle Swarm Optimization with Time Delay Considered

NASA Astrophysics Data System (ADS)

Zhang, J. Y.; Jiang, Y.

2017-10-01

To ensure satisfactory dynamic performance of controllers in time-delayed power systems, a WAMS-based control strategy is investigated in the presence of output feedback delay. An integrated approach based on Pade approximation and particle swarm optimization (PSO) is employed for parameter configuration of PSS. The coordination configuration scheme of power system controllers is achieved by a series of stability constraints at the aim of maximizing the minimum damping ratio of inter-area mode of power system. The validity of this derived PSS is verified on a prototype power system. The findings demonstrate that the proposed approach for control design could damp the inter-area oscillation and enhance the small-signal stability.

Dynamic stability analysis of torsional vibrations of a shaft system connected by a Hooke's joint through a continuous system model

NASA Astrophysics Data System (ADS)

Bulut, Gökhan

2014-08-01

Stability of parametrically excited torsional vibrations of a shaft system composed of two torsionally elastic shafts interconnected through a Hooke's joint is studied. The shafts are considered to be continuous (distributed-parameter) systems and an approximate discrete model for the torsional vibrations of the shaft system is derived via a finite element scheme. The stability of the solutions of the linearized equations of motion, consisting of a set of Mathieu-Hill type equations, is examined by means of a monodromy matrix method and the results are presented in the form of a Strutt-Ince diagram visualizing the effects of the system parameters on the stability of the shaft system.

Good coupling for the multiscale patch scheme on systems with microscale heterogeneity

NASA Astrophysics Data System (ADS)

Bunder, J. E.; Roberts, A. J.; Kevrekidis, I. G.

2017-05-01

Computational simulation of microscale detailed systems is frequently only feasible over spatial domains much smaller than the macroscale of interest. The 'equation-free' methodology couples many small patches of microscale computations across space to empower efficient computational simulation over macroscale domains of interest. Motivated by molecular or agent simulations, we analyse the performance of various coupling schemes for patches when the microscale is inherently 'rough'. As a canonical problem in this universality class, we systematically analyse the case of heterogeneous diffusion on a lattice. Computer algebra explores how the dynamics of coupled patches predict the large scale emergent macroscale dynamics of the computational scheme. We determine good design for the coupling of patches by comparing the macroscale predictions from patch dynamics with the emergent macroscale on the entire domain, thus minimising the computational error of the multiscale modelling. The minimal error on the macroscale is obtained when the coupling utilises averaging regions which are between a third and a half of the patch. Moreover, when the symmetry of the inter-patch coupling matches that of the underlying microscale structure, patch dynamics predicts the desired macroscale dynamics to any specified order of error. The results confirm that the patch scheme is useful for macroscale computational simulation of a range of systems with microscale heterogeneity.

[Review of dynamic global vegetation models (DGVMs)].

PubMed

Che, Ming-Liang; Chen, Bao-Zhang; Wang, Ying; Guo, Xiang-Yun

2014-01-01

Dynamic global vegetation model (DGVM) is an important and efficient tool for study on the terrestrial carbon circle processes and vegetation dynamics. This paper reviewed the development history of DGVMs, introduced the basic structure of DGVMs, and the outlines of several world-widely used DGVMs, including CLM-DGVM, LPJ, IBIS and SEIB. The shortages of the description of dynamic vegetation mechanisms in the current DGVMs were proposed, including plant functional types (PFT) scheme, vegetation competition, disturbance, and phenology. Then the future research directions of DGVMs were pointed out, i. e. improving the PFT scheme, refining the vegetation dynamic mechanism, and implementing a model inter-comparison project.

Sensitivity of Age-of-Air Calculations to the Choice of Advection Scheme

NASA Technical Reports Server (NTRS)

Eluszkiewicz, Janusz; Hemler, Richard S.; Mahlman, Jerry D.; Bruhwiler, Lori; Takacs, Lawrence L.

2000-01-01

The age of air has recently emerged as a diagnostic of atmospheric transport unaffected by chemical parameterizations, and the features in the age distributions computed in models have been interpreted in terms of the models' large-scale circulation field. This study shows, however, that in addition to the simulated large-scale circulation, three-dimensional age calculations can also be affected by the choice of advection scheme employed in solving the tracer continuity equation, Specifically, using the 3.0deg latitude X 3.6deg longitude and 40 vertical level version of the Geophysical Fluid Dynamics Laboratory SKYHI GCM and six online transport schemes ranging from Eulerian through semi-Lagrangian to fully Lagrangian, it will be demonstrated that the oldest ages are obtained using the nondiffusive centered-difference schemes while the youngest ages are computed with a semi-Lagrangian transport (SLT) scheme. The centered- difference schemes are capable of producing ages older than 10 years in the mesosphere, thus eliminating the "young bias" found in previous age-of-air calculations. At this stage, only limited intuitive explanations can be advanced for this sensitivity of age-of-air calculations to the choice of advection scheme, In particular, age distributions computed online with the National Center for Atmospheric Research Community Climate Model (MACCM3) using different varieties of the SLT scheme are substantially older than the SKYHI SLT distribution. The different varieties, including a noninterpolating-in-the-vertical version (which is essentially centered-difference in the vertical), also produce a narrower range of age distributions than the suite of advection schemes employed in the SKYHI model. While additional MACCM3 experiments with a wider range of schemes would be necessary to provide more definitive insights, the older and less variable MACCM3 age distributions can plausibly be interpreted as being due to the semi-implicit semi-Lagrangian dynamics employed in the MACCM3. This type of dynamical core (employed with a 60-min time step) is likely to reduce SLT's interpolation errors that are compounded by the short-term variability characteristic of the explicit centered-difference dynamics employed in the SKYHI model (time step of 3 min). In the extreme case of a very slowly varying circulation, the choice of advection scheme has no effect on two-dimensional (latitude-height) age-of-air calculations, owing to the smooth nature of the transport circulation in 2D models. These results suggest that nondiffusive schemes may be the preferred choice for multiyear simulations of tracers not overly sensitive to the requirement of monotonicity (this category includes many greenhouse gases). At the same time, age-of-air calculations offer a simple quantitative diagnostic of a scheme's long-term diffusive properties and may help in the evaluation of dynamical cores in multiyear integrations. On the other hand, the sensitivity of the computed ages to the model numerics calls for caution in using age of air as a diagnostic of a GCM's large-scale circulation field.

Fully polynomial-time approximation scheme for a special case of a quadratic Euclidean 2-clustering problem

NASA Astrophysics Data System (ADS)

Kel'manov, A. V.; Khandeev, V. I.

2016-02-01

The strongly NP-hard problem of partitioning a finite set of points of Euclidean space into two clusters of given sizes (cardinalities) minimizing the sum (over both clusters) of the intracluster sums of squared distances from the elements of the clusters to their centers is considered. It is assumed that the center of one of the sought clusters is specified at the desired (arbitrary) point of space (without loss of generality, at the origin), while the center of the other one is unknown and determined as the mean value over all elements of this cluster. It is shown that unless P = NP, there is no fully polynomial-time approximation scheme for this problem, and such a scheme is substantiated in the case of a fixed space dimension.

Weak Galerkin method for the Biot’s consolidation model

DOE PAGES

Hu, Xiaozhe; Mu, Lin; Ye, Xiu

2017-08-23

In this study, we develop a weak Galerkin (WG) finite element method for the Biot’s consolidation model in the classical displacement–pressure two-field formulation. Weak Galerkin linear finite elements are used for both displacement and pressure approximations in spatial discretizations. Backward Euler scheme is used for temporal discretization in order to obtain an implicit fully discretized scheme. We study the well-posedness of the linear system at each time step and also derive the overall optimal-order convergence of the WG formulation. Such WG scheme is designed on general shape regular polytopal meshes and provides stable and oscillation-free approximation for the pressure withoutmore » special treatment. Lastlyl, numerical experiments are presented to demonstrate the efficiency and accuracy of the proposed weak Galerkin finite element method.« less

Damageable contact between an elastic body and a rigid foundation

NASA Astrophysics Data System (ADS)

Campo, M.; Fernández, J. R.; Silva, A.

2009-02-01

In this work, the contact problem between an elastic body and a rigid obstacle is studied, including the development of material damage which results from internal compression or tension. The variational problem is formulated as a first-kind variational inequality for the displacements coupled with a parabolic partial differential equation for the damage field. The existence of a unique local weak solution is stated. Then, a fully discrete scheme is introduced using the finite element method to approximate the spatial variable and an Euler scheme to discretize the time derivatives. Error estimates are derived on the approximate solutions, from which the linear convergence of the algorithm is deduced under suitable regularity conditions. Finally, three two-dimensional numerical simulations are performed to demonstrate the accuracy and the behaviour of the scheme.

Weak Galerkin method for the Biot’s consolidation model

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

Hu, Xiaozhe; Mu, Lin; Ye, Xiu

In this study, we develop a weak Galerkin (WG) finite element method for the Biot’s consolidation model in the classical displacement–pressure two-field formulation. Weak Galerkin linear finite elements are used for both displacement and pressure approximations in spatial discretizations. Backward Euler scheme is used for temporal discretization in order to obtain an implicit fully discretized scheme. We study the well-posedness of the linear system at each time step and also derive the overall optimal-order convergence of the WG formulation. Such WG scheme is designed on general shape regular polytopal meshes and provides stable and oscillation-free approximation for the pressure withoutmore » special treatment. Lastlyl, numerical experiments are presented to demonstrate the efficiency and accuracy of the proposed weak Galerkin finite element method.« less

Stable multi-domain spectral penalty methods for fractional partial differential equations

NASA Astrophysics Data System (ADS)

Xu, Qinwu; Hesthaven, Jan S.

2014-01-01

We propose stable multi-domain spectral penalty methods suitable for solving fractional partial differential equations with fractional derivatives of any order. First, a high order discretization is proposed to approximate fractional derivatives of any order on any given grids based on orthogonal polynomials. The approximation order is analyzed and verified through numerical examples. Based on the discrete fractional derivative, we introduce stable multi-domain spectral penalty methods for solving fractional advection and diffusion equations. The equations are discretized in each sub-domain separately and the global schemes are obtained by weakly imposed boundary and interface conditions through a penalty term. Stability of the schemes are analyzed and numerical examples based on both uniform and nonuniform grids are considered to highlight the flexibility and high accuracy of the proposed schemes.

An effective and secure key-management scheme for hierarchical access control in E-medicine system.

PubMed

Odelu, Vanga; Das, Ashok Kumar; Goswami, Adrijit

2013-04-01

Recently several hierarchical access control schemes are proposed in the literature to provide security of e-medicine systems. However, most of them are either insecure against 'man-in-the-middle attack' or they require high storage and computational overheads. Wu and Chen proposed a key management method to solve dynamic access control problems in a user hierarchy based on hybrid cryptosystem. Though their scheme improves computational efficiency over Nikooghadam et al.'s approach, it suffers from large storage space for public parameters in public domain and computational inefficiency due to costly elliptic curve point multiplication. Recently, Nikooghadam and Zakerolhosseini showed that Wu-Chen's scheme is vulnerable to man-in-the-middle attack. In order to remedy this security weakness in Wu-Chen's scheme, they proposed a secure scheme which is again based on ECC (elliptic curve cryptography) and efficient one-way hash function. However, their scheme incurs huge computational cost for providing verification of public information in the public domain as their scheme uses ECC digital signature which is costly when compared to symmetric-key cryptosystem. In this paper, we propose an effective access control scheme in user hierarchy which is only based on symmetric-key cryptosystem and efficient one-way hash function. We show that our scheme reduces significantly the storage space for both public and private domains, and computational complexity when compared to Wu-Chen's scheme, Nikooghadam-Zakerolhosseini's scheme, and other related schemes. Through the informal and formal security analysis, we further show that our scheme is secure against different attacks and also man-in-the-middle attack. Moreover, dynamic access control problems in our scheme are also solved efficiently compared to other related schemes, making our scheme is much suitable for practical applications of e-medicine systems.

Belowground Controls on the Dynamics of Plant Communities

NASA Astrophysics Data System (ADS)

Sivandran, G.

2013-12-01

Arid regions are characterized by high variability in the arrival of rainfall, and species found in these areas have adapted mechanisms to ensure the capture of this scarce resource. In particular, the rooting strategies employed by vegetation can be critical to their survival. These rooting strategies also dictate the competitive outcomes within plant communities. A dynamic rooting scheme was incorporated into tRIBS+VEGGIE (a physically-based, distributed ecohydrologic model). The dynamic rooting scheme allows vegetation the freedom to alter its rooting profile in response to changes in rainfall and soil conditions, in a way that more closely mimics observed phenotypic plasticity. A simple competition-colonization model was combined with the new dynamic root scheme to explore the role of root adaptability in plant competition and landscape evolution in semi-arid environments. The influence of model representation of rooting strategy on the long term plant community composition

Dynamic Virtual Credit Card Numbers

NASA Astrophysics Data System (ADS)

Molloy, Ian; Li, Jiangtao; Li, Ninghui

Theft of stored credit card information is an increasing threat to e-commerce. We propose a dynamic virtual credit card number scheme that reduces the damage caused by stolen credit card numbers. A user can use an existing credit card account to generate multiple virtual credit card numbers that are either usable for a single transaction or are tied with a particular merchant. We call the scheme dynamic because the virtual credit card numbers can be generated without online contact with the credit card issuers. These numbers can be processed without changing any of the infrastructure currently in place; the only changes will be at the end points, namely, the card users and the card issuers. We analyze the security requirements for dynamic virtual credit card numbers, discuss the design space, propose a scheme using HMAC, and prove its security under the assumption the underlying function is a PRF.

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

NASA Astrophysics Data System (ADS)

Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

2015-04-01

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

Image communication scheme based on dynamic visual cryptography and computer generated holography

NASA Astrophysics Data System (ADS)

Palevicius, Paulius; Ragulskis, Minvydas

2015-01-01

Computer generated holograms are often exploited to implement optical encryption schemes. This paper proposes the integration of dynamic visual cryptography (an optical technique based on the interplay of visual cryptography and time-averaging geometric moiré) with Gerchberg-Saxton algorithm. A stochastic moiré grating is used to embed the secret into a single cover image. The secret can be visually decoded by a naked eye if only the amplitude of harmonic oscillations corresponds to an accurately preselected value. The proposed visual image encryption scheme is based on computer generated holography, optical time-averaging moiré and principles of dynamic visual cryptography. Dynamic visual cryptography is used both for the initial encryption of the secret image and for the final decryption. Phase data of the encrypted image are computed by using Gerchberg-Saxton algorithm. The optical image is decrypted using the computationally reconstructed field of amplitudes.

Dynamics of threading dislocations in porous heteroepitaxial GaN films

NASA Astrophysics Data System (ADS)

Gutkin, M. Yu.; Rzhavtsev, E. A.

2017-12-01

Behavior of threading dislocations in porous heteroepitaxial gallium nitride (GaN) films has been studied using computer simulation by the two-dimensional discrete dislocation dynamics approach. A computational scheme, where pores are modeled as cross sections of cylindrical cavities, elastically interacting with unidirectional parallel edge dislocations, which imitate threading dislocations, is used. Time dependences of coordinates and velocities of each dislocation from dislocation ensembles under investigation are obtained. Visualization of current structure of dislocation ensemble is performed in the form of a location map of dislocations at any time. It has been shown that the density of appearing dislocation structures significantly depends on the ratio of area of a pore cross section to area of the simulation region. In particular, increasing the portion of pores surface on the layer surface up to 2% should lead to about a 1.5-times decrease of the final density of threading dislocations, and increase of this portion up to 15% should lead to approximately a 4.5-times decrease of it.

Formation tracker design of multiple mobile robots with wheel perturbations: adaptive output-feedback approach

NASA Astrophysics Data System (ADS)

Yoo, Sung Jin

2016-11-01

This paper presents a theoretical design approach for output-feedback formation tracking of multiple mobile robots under wheel perturbations. It is assumed that these perturbations are unknown and the linear and angular velocities of the robots are unmeasurable. First, adaptive state observers for estimating unmeasurable velocities of the robots are developed under the robots' kinematics and dynamics including wheel perturbation effects. Then, we derive a virtual-structure-based formation tracker scheme according to the observer dynamic surface design procedure. The main difficulty of the output-feedback control design is to manage the coupling problems between unmeasurable velocities and unknown wheel perturbation effects. These problems are avoided by using the adaptive technique and the function approximation property based on fuzzy logic systems. From the Lyapunov stability analysis, it is shown that point tracking errors of each robot and synchronisation errors for the desired formation converge to an adjustable neighbourhood of the origin, while all signals in the controlled closed-loop system are semiglobally uniformly ultimately bounded.

Learning and tuning fuzzy logic controllers through reinforcements

NASA Technical Reports Server (NTRS)

Berenji, Hamid R.; Khedkar, Pratap

1992-01-01

A new method for learning and tuning a fuzzy logic controller based on reinforcements from a dynamic system is presented. In particular, our Generalized Approximate Reasoning-based Intelligent Control (GARIC) architecture: (1) learns and tunes a fuzzy logic controller even when only weak reinforcements, such as a binary failure signal, is available; (2) introduces a new conjunction operator in computing the rule strengths of fuzzy control rules; (3) introduces a new localized mean of maximum (LMOM) method in combining the conclusions of several firing control rules; and (4) learns to produce real-valued control actions. Learning is achieved by integrating fuzzy inference into a feedforward network, which can then adaptively improve performance by using gradient descent methods. We extend the AHC algorithm of Barto, Sutton, and Anderson to include the prior control knowledge of human operators. The GARIC architecture is applied to a cart-pole balancing system and has demonstrated significant improvements in terms of the speed of learning and robustness to changes in the dynamic system's parameters over previous schemes for cart-pole balancing.

Regularized Stokeslet representations for the flow around a human sperm

NASA Astrophysics Data System (ADS)

Ishimoto, Kenta; Gadelha, Hermes; Gaffney, Eamonn; Smith, David; Kirkman-Brown, Jackson

2017-11-01

The sperm flagellum does not simply push the sperm. We have established a new theoretical scheme for the dimensional reduction of swimming sperm dynamics, via high-frame-rate digital microscopy of a swimming human sperm cell. This has allowed the reconstruction of the flagellar waveform as a limit cycle in a phase space of PCA modes. With this waveform, boundary element numerical simulation has successfully captured fine-scale sperm swimming trajectories. Further analyses on the flow field around the cell has also demonstrated a pusher-type time-averaged flow, though the instantaneous flow field can temporarily vary in a more complicated manner - even pulling the sperm. Applying PCA to the flow field, we have further found that a small number of PCA modes explain the temporal patterns of the flow, whose core features are well approximated by a few regularized Stokeslets. Such representations provide a methodology for coarse-graining the time-dependent flow around a human sperm and other flagellar microorganisms for use in developing population level models that retain individual cell dynamics.

On the Total Variation of High-Order Semi-Discrete Central Schemes for Conservation Laws

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron

2004-01-01

We discuss a new fifth-order, semi-discrete, central-upwind scheme for solving one-dimensional systems of conservation laws. This scheme combines a fifth-order WENO reconstruction, a semi-discrete central-upwind numerical flux, and a strong stability preserving Runge-Kutta method. We test our method with various examples, and give particular attention to the evolution of the total variation of the approximations.

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

DOE PAGES

Svyatsky, Daniil; Lipnikov, Konstantin

2017-03-18

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithmsmore » for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.« less

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

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

Svyatsky, Daniil; Lipnikov, Konstantin

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithmsmore » for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.« less

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

Wintermeyer, Niklas; Winters, Andrew R., E-mail: awinters@math.uni-koeln.de; Gassner, Gregor J.

We design an arbitrary high-order accurate nodal discontinuous Galerkin spectral element approximation for the non-linear two dimensional shallow water equations with non-constant, possibly discontinuous, bathymetry on unstructured, possibly curved, quadrilateral meshes. The scheme is derived from an equivalent flux differencing formulation of the split form of the equations. We prove that this discretization exactly preserves the local mass and momentum. Furthermore, combined with a special numerical interface flux function, the method exactly preserves the mathematical entropy, which is the total energy for the shallow water equations. By adding a specific form of interface dissipation to the baseline entropy conserving schememore » we create a provably entropy stable scheme. That is, the numerical scheme discretely satisfies the second law of thermodynamics. Finally, with a particular discretization of the bathymetry source term we prove that the numerical approximation is well-balanced. We provide numerical examples that verify the theoretical findings and furthermore provide an application of the scheme for a partial break of a curved dam test problem.« less

Numerical solution to generalized Burgers'-Fisher equation using Exp-function method hybridized with heuristic computation.

PubMed

Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

2015-01-01

In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems.

Numerical Solution to Generalized Burgers'-Fisher Equation Using Exp-Function Method Hybridized with Heuristic Computation

PubMed Central

Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

2015-01-01

In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems. PMID:25811858

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Investigation of the influence of sampling schemes on quantitative dynamic fluorescence imaging

PubMed Central

Dai, Yunpeng; Chen, Xueli; Yin, Jipeng; Wang, Guodong; Wang, Bo; Zhan, Yonghua; Nie, Yongzhan; Wu, Kaichun; Liang, Jimin

2018-01-01

Dynamic optical data from a series of sampling intervals can be used for quantitative analysis to obtain meaningful kinetic parameters of probe in vivo. The sampling schemes may affect the quantification results of dynamic fluorescence imaging. Here, we investigate the influence of different sampling schemes on the quantification of binding potential (BP) with theoretically simulated and experimentally measured data. Three groups of sampling schemes are investigated including the sampling starting point, sampling sparsity, and sampling uniformity. In the investigation of the influence of the sampling starting point, we further summarize two cases by considering the missing timing sequence between the probe injection and sampling starting time. Results show that the mean value of BP exhibits an obvious growth trend with an increase in the delay of the sampling starting point, and has a strong correlation with the sampling sparsity. The growth trend is much more obvious if throwing the missing timing sequence. The standard deviation of BP is inversely related to the sampling sparsity, and independent of the sampling uniformity and the delay of sampling starting time. Moreover, the mean value of BP obtained by uniform sampling is significantly higher than that by using the non-uniform sampling. Our results collectively suggest that a suitable sampling scheme can help compartmental modeling of dynamic fluorescence imaging provide more accurate results and simpler operations. PMID:29675325

Ponzi scheme diffusion in complex networks

NASA Astrophysics Data System (ADS)

Zhu, Anding; Fu, Peihua; Zhang, Qinghe; Chen, Zhenyue

2017-08-01

Ponzi schemes taking the form of Internet-based financial schemes have been negatively affecting China's economy for the last two years. Because there is currently a lack of modeling research on Ponzi scheme diffusion within social networks yet, we develop a potential-investor-divestor (PID) model to investigate the diffusion dynamics of Ponzi scheme in both homogeneous and inhomogeneous networks. Our simulation study of artificial and real Facebook social networks shows that the structure of investor networks does indeed affect the characteristics of dynamics. Both the average degree of distribution and the power-law degree of distribution will reduce the spreading critical threshold and will speed up the rate of diffusion. A high speed of diffusion is the key to alleviating the interest burden and improving the financial outcomes for the Ponzi scheme operator. The zero-crossing point of fund flux function we introduce proves to be a feasible index for reflecting the fast-worsening situation of fiscal instability and predicting the forthcoming collapse. The faster the scheme diffuses, the higher a peak it will reach and the sooner it will collapse. We should keep a vigilant eye on the harm of Ponzi scheme diffusion through modern social networks.

Field by field hybrid upwind splitting methods

NASA Technical Reports Server (NTRS)

Coquel, Frederic; Liou, Meng-Sing

1993-01-01

A new and general approach to upwind splitting is presented. The design principle combines the robustness of flux vector splitting schemes in the capture of nonlinear waves and the accuracy of some flux difference splitting schemes in the resolution of linear waves. The new schemes are derived following a general hybridization technique performed directly at the basic level of the field by field decomposition involved in FDS methods. The scheme does not use a spatial switch to be tuned up according to the local smoothness of the approximate solution.

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.

Performance Evaluation of Counter-Based Dynamic Load Balancing Schemes for Massive Contingency Analysis with Different Computing Environments

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

Chen, Yousu; Huang, Zhenyu; Chavarría-Miranda, Daniel

Contingency analysis is a key function in the Energy Management System (EMS) to assess the impact of various combinations of power system component failures based on state estimation. Contingency analysis is also extensively used in power market operation for feasibility test of market solutions. High performance computing holds the promise of faster analysis of more contingency cases for the purpose of safe and reliable operation of today’s power grids with less operating margin and more intermittent renewable energy sources. This paper evaluates the performance of counter-based dynamic load balancing schemes for massive contingency analysis under different computing environments. Insights frommore » the performance evaluation can be used as guidance for users to select suitable schemes in the application of massive contingency analysis. Case studies, as well as MATLAB simulations, of massive contingency cases using the Western Electricity Coordinating Council power grid model are presented to illustrate the application of high performance computing with counter-based dynamic load balancing schemes.« less

Re-formulation and Validation of Cloud Microphysics Schemes

NASA Astrophysics Data System (ADS)

Wang, J.; Georgakakos, K. P.

2007-12-01

The research focuses on improving quantitative precipitation forecasts by removing significant uncertainties in current cloud microphysics schemes embedded in models such as WRF and MM5 and cloud-resolving models such as GCE. Reformulation of several production terms in these microphysics schemes was found necessary. When estimating four graupel production terms involved in the accretion between rain, snow and graupel, current microphysics schemes assumes that all raindrops and snow particles are falling at their appropriate mass-weighted mean terminal velocities and thus analytic solutions are able to be found for these production terms. Initial analysis and tests showed that these approximate analytic solutions give significant and systematic overestimates of these terms, and, thus, become one of major error sources of the graupel overproduction and associated extreme radar reflectivity in simulations. These results are corroborated by several reports. For example, the analytic solution overestimates the graupel production by collisions between raindrops and snow by up to 230%. The structure of "pure" snow (not rimed) and "pure graupel" (completely rimed) in current microphysics schemes excludes intermediate forms between "pure" snow and "pure" graupel and thus becomes a significant reason of graupel overproduction in hydrometeor simulations. In addition, the generation of the same density graupel by both the freezing of supercooled water and the riming of snow may cause underestimation of graupel production by freezing. A parameterization scheme of the riming degree of snow is proposed and then a dynamic fallspeed-diameter relationship and density- diameter relationship of rimed snow is assigned to graupel based on the diagnosed riming degree. To test if these new treatments can improve quantitative precipitation forecast, the Hurricane Katrina and a severe winter snowfall event in the Sierra Nevada Range are selected as case studies. A series of control simulation and sensitivity tests was conducted for these two cases. Two statistical methods are used to compare simulated radar reflectivity by the model with that detected by ground-based and airborne radar at different height levels. It was found that the changes made in current microphysical schemes improve QPF and microphysics simulation significantly.

Taming cut-off induced artifacts in molecular dynamics studies of solvated polypeptides. The reaction field method.

PubMed

Schreiber, H; Steinhauser, O

1992-12-05

In this paper we present a model system of a solvated polypeptide, which is a suitable reference platform for the systematic exploration of methods for taming artifacts introduced by an incorrect treatment of long-range Coulomb forces. The essential feature of the system composed of an alpha-helical peptide and 1021 water molecules is the strict neutrality of all charge groups. The dynamical properties of the peptide, i.e. unfolding or maintenance of the helix, already give first hints on the influence of boundary effects. A rigorous and deeper insight is gained, however, if analyzing the system by means of the generalized Kirkwood g-factor, which projects the net dipole moment of concentric spheres onto the respective dipole moment of the reference charge group. The g-factor is a global measure for, and a sensitive probe of, the orientational structure, which in its turn reflects even the smallest inconsistencies in the treatment of long-range forces. While the cut-off scheme failed the g-factor test, the "reaction field" method, the simplest cut-off correction scheme, enables a consistent description. In other words, with the aid of the reaction field, the correct orientational structure is restored. As a consequence, the helix stability is regained and we were able to calculate the dielectric constant epsilon approximately 55 to 60 for our system, which is slightly below the corresponding value epsilon SPC = 66 of the pure solvent.

An Inverse Neural Controller Based on the Applicability Domain of RBF Network Models

PubMed Central

Alexandridis, Alex; Stogiannos, Marios; Papaioannou, Nikolaos; Zois, Elias; Sarimveis, Haralambos

2018-01-01

This paper presents a novel methodology of generic nature for controlling nonlinear systems, using inverse radial basis function neural network models, which may combine diverse data originating from various sources. The algorithm starts by applying the particle swarm optimization-based non-symmetric variant of the fuzzy means (PSO-NSFM) algorithm so that an approximation of the inverse system dynamics is obtained. PSO-NSFM offers models of high accuracy combined with small network structures. Next, the applicability domain concept is suitably tailored and embedded into the proposed control structure in order to ensure that extrapolation is avoided in the controller predictions. Finally, an error correction term, estimating the error produced by the unmodeled dynamics and/or unmeasured external disturbances, is included to the control scheme to increase robustness. The resulting controller guarantees bounded input-bounded state (BIBS) stability for the closed loop system when the open loop system is BIBS stable. The proposed methodology is evaluated on two different control problems, namely, the control of an experimental armature-controlled direct current (DC) motor and the stabilization of a highly nonlinear simulated inverted pendulum. For each one of these problems, appropriate case studies are tested, in which a conventional neural controller employing inverse models and a PID controller are also applied. The results reveal the ability of the proposed control scheme to handle and manipulate diverse data through a data fusion approach and illustrate the superiority of the method in terms of faster and less oscillatory responses. PMID:29361781

A Novel Iterative Scheme for the Very Fast and Accurate Solution of Non-LTE Radiative Transfer Problems

NASA Astrophysics Data System (ADS)

Trujillo Bueno, J.; Fabiani Bendicho, P.

1995-12-01

Iterative schemes based on Gauss-Seidel (G-S) and optimal successive over-relaxation (SOR) iteration are shown to provide a dramatic increase in the speed with which non-LTE radiation transfer (RT) problems can be solved. The convergence rates of these new RT methods are identical to those of upper triangular nonlocal approximate operator splitting techniques, but the computing time per iteration and the memory requirements are similar to those of a local operator splitting method. In addition to these properties, both methods are particularly suitable for multidimensional geometry, since they neither require the actual construction of nonlocal approximate operators nor the application of any matrix inversion procedure. Compared with the currently used Jacobi technique, which is based on the optimal local approximate operator (see Olson, Auer, & Buchler 1986), the G-S method presented here is faster by a factor 2. It gives excellent smoothing of the high-frequency error components, which makes it the iterative scheme of choice for multigrid radiative transfer. This G-S method can also be suitably combined with standard acceleration techniques to achieve even higher performance. Although the convergence rate of the optimal SOR scheme developed here for solving non-LTE RT problems is much higher than G-S, the computing time per iteration is also minimal, i.e., virtually identical to that of a local operator splitting method. While the conventional optimal local operator scheme provides the converged solution after a total CPU time (measured in arbitrary units) approximately equal to the number n of points per decade of optical depth, the time needed by this new method based on the optimal SOR iterations is only √n/2√2. This method is competitive with those that result from combining the above-mentioned Jacobi and G-S schemes with the best acceleration techniques. Contrary to what happens with the local operator splitting strategy currently in use, these novel methods remain effective even under extreme non-LTE conditions in very fine grids.

Global collocation methods for approximation and the solution of partial differential equations

NASA Technical Reports Server (NTRS)

Solomonoff, A.; Turkel, E.

1986-01-01

Polynomial interpolation methods are applied both to the approximation of functions and to the numerical solutions of hyperbolic and elliptic partial differential equations. The derivative matrix for a general sequence of the collocation points is constructed. The approximate derivative is then found by a matrix times vector multiply. The effects of several factors on the performance of these methods including the effect of different collocation points are then explored. The resolution of the schemes for both smooth functions and functions with steep gradients or discontinuities in some derivative are also studied. The accuracy when the gradients occur both near the center of the region and in the vicinity of the boundary is investigated. The importance of the aliasing limit on the resolution of the approximation is investigated in detail. Also examined is the effect of boundary treatment on the stability and accuracy of the scheme.

Dynamic Resource Allocation and Access Class Barring Scheme for Delay-Sensitive Devices in Machine to Machine (M2M) Communications.

PubMed

Li, Ning; Cao, Chao; Wang, Cong

2017-06-15

Supporting simultaneous access of machine-type devices is a critical challenge in machine-to-machine (M2M) communications. In this paper, we propose an optimal scheme to dynamically adjust the Access Class Barring (ACB) factor and the number of random access channel (RACH) resources for clustered machine-to-machine (M2M) communications, in which Delay-Sensitive (DS) devices coexist with Delay-Tolerant (DT) ones. In M2M communications, since delay-sensitive devices share random access resources with delay-tolerant devices, reducing the resources consumed by delay-sensitive devices means that there will be more resources available to delay-tolerant ones. Our goal is to optimize the random access scheme, which can not only satisfy the requirements of delay-sensitive devices, but also take the communication quality of delay-tolerant ones into consideration. We discuss this problem from the perspective of delay-sensitive services by adjusting the resource allocation and ACB scheme for these devices dynamically. Simulation results show that our proposed scheme realizes good performance in satisfying the delay-sensitive services as well as increasing the utilization rate of the random access resources allocated to them.

Threshold behaviors of social dynamics and financial outcomes of Ponzi scheme diffusion in complex networks

NASA Astrophysics Data System (ADS)

Fu, Peihua; Zhu, Anding; Ni, He; Zhao, Xin; Li, Xiulin

2018-01-01

Ponzi schemes always lead to mass disasters after collapse. It is important to study the critical behaviors of both social dynamics and financial outcomes for Ponzi scheme diffusion in complex networks. We develop the potential-investor-divestor-investor (PIDI) model by considering the individual behavior of direct reinvestment. We find that only the spreading rate relates to the epidemic outbreak while the reinvestment rate relates to the zero and non-zero final states for social dynamics of both homo- and inhomogeneous networks. Financially, we find that there is a critical spreading threshold, above which the scheme needs not to use its own initial capital for taking off, i.e. the starting cost is covered by the rapidly inflowing funds. However, the higher the cost per recruit, the larger the critical spreading threshold and the worse the financial outcomes. Theoretical and simulation results also reveal that schemes are easier to take off in inhomogeneous networks. The reinvestment rate does not affect the starting. However, it improves the financial outcome in the early stages and postpones the outbreak of financial collapse. Some policy suggestions for the regulator from the perspective of social physics are proposed in the end of the paper.

A Dynamically Computed Convective Time Scale for the Kain–Fritsch Convective Parameterization Scheme

EPA Science Inventory

Many convective parameterization schemes define a convective adjustment time scale τ as the time allowed for dissipation of convective available potential energy (CAPE). The Kain–Fritsch scheme defines τ based on an estimate of the advective time period for deep con...

Computational methods for estimation of parameters in hyperbolic systems

NASA Technical Reports Server (NTRS)

Banks, H. T.; Ito, K.; Murphy, K. A.

1983-01-01

Approximation techniques for estimating spatially varying coefficients and unknown boundary parameters in second order hyperbolic systems are discussed. Methods for state approximation (cubic splines, tau-Legendre) and approximation of function space parameters (interpolatory splines) are outlined and numerical findings for use of the resulting schemes in model "one dimensional seismic inversion' problems are summarized.