Gaussian closure technique applied to the hysteretic Bouc model with non-zero mean white noise excitation

NASA Astrophysics Data System (ADS)

Waubke, Holger; Kasess, Christian H.

2016-11-01

Devices that emit structure-borne sound are commonly decoupled by elastic components to shield the environment from acoustical noise and vibrations. The elastic elements often have a hysteretic behavior that is typically neglected. In order to take hysteretic behavior into account, Bouc developed a differential equation for such materials, especially joints made of rubber or equipped with dampers. In this work, the Bouc model is solved by means of the Gaussian closure technique based on the Kolmogorov equation. Kolmogorov developed a method to derive probability density functions for arbitrary explicit first-order vector differential equations under white noise excitation using a partial differential equation of a multivariate conditional probability distribution. Up to now no analytical solution of the Kolmogorov equation in conjunction with the Bouc model exists. Therefore a wide range of approximate solutions, especially the statistical linearization, were developed. Using the Gaussian closure technique that is an approximation to the Kolmogorov equation assuming a multivariate Gaussian distribution an analytic solution is derived in this paper for the Bouc model. For the stationary case the two methods yield equivalent results, however, in contrast to statistical linearization the presented solution allows to calculate the transient behavior explicitly. Further, stationary case leads to an implicit set of equations that can be solved iteratively with a small number of iterations and without instabilities for specific parameter sets.

Development of solution techniques for nonlinear structural analysis

NASA Technical Reports Server (NTRS)

Vos, R. G.; Andrews, J. S.

1974-01-01

Nonlinear structural solution methods in the current research literature are classified according to order of the solution scheme, and it is shown that the analytical tools for these methods are uniformly derivable by perturbation techniques. A new perturbation formulation is developed for treating an arbitrary nonlinear material, in terms of a finite-difference generated stress-strain expansion. Nonlinear geometric effects are included in an explicit manner by appropriate definition of an applicable strain tensor. A new finite-element pilot computer program PANES (Program for Analysis of Nonlinear Equilibrium and Stability) is presented for treatment of problems involving material and geometric nonlinearities, as well as certain forms on nonconservative loading.

Combined AIE/EBE/GMRES approach to incompressible flows. [Adaptive Implicit-Explicit/Grouped Element-by-Element/Generalized Minimum Residuals

NASA Technical Reports Server (NTRS)

Liou, J.; Tezduyar, T. E.

1990-01-01

Adaptive implicit-explicit (AIE), grouped element-by-element (GEBE), and generalized minimum residuals (GMRES) solution techniques for incompressible flows are combined. In this approach, the GEBE and GMRES iteration methods are employed to solve the equation systems resulting from the implicitly treated elements, and therefore no direct solution effort is involved. The benchmarking results demonstrate that this approach can substantially reduce the CPU time and memory requirements in large-scale flow problems. Although the description of the concepts and the numerical demonstration are based on the incompressible flows, the approach presented here is applicable to larger class of problems in computational mechanics.

Investigation of the feasibility of an analytical method of accounting for the effects of atmospheric drag on satellite motion

NASA Technical Reports Server (NTRS)

Bozeman, Robert E.

1987-01-01

An analytic technique for accounting for the joint effects of Earth oblateness and atmospheric drag on close-Earth satellites is investigated. The technique is analytic in the sense that explicit solutions to the Lagrange planetary equations are given; consequently, no numerical integrations are required in the solution process. The atmospheric density in the technique described is represented by a rotating spherical exponential model with superposed effects of the oblate atmosphere and the diurnal variations. A computer program implementing the process is discussed and sample output is compared with output from program NSEP (Numerical Satellite Ephemeris Program). NSEP uses a numerical integration technique to account for atmospheric drag effects.

Development and Implementation of a Transport Method for the Transport and Reaction Simulation Engine (TaRSE) based on the Godunov-Mixed Finite Element Method

USGS Publications Warehouse

James, Andrew I.; Jawitz, James W.; Munoz-Carpena, Rafael

2009-01-01

A model to simulate transport of materials in surface water and ground water has been developed to numerically approximate solutions to the advection-dispersion equation. This model, known as the Transport and Reaction Simulation Engine (TaRSE), uses an algorithm that incorporates a time-splitting technique where the advective part of the equation is solved separately from the dispersive part. An explicit finite-volume Godunov method is used to approximate the advective part, while a mixed-finite element technique is used to approximate the dispersive part. The dispersive part uses an implicit discretization, which allows it to run stably with a larger time step than the explicit advective step. The potential exists to develop algorithms that run several advective steps, and then one dispersive step that encompasses the time interval of the advective steps. Because the dispersive step is computationally most expensive, schemes can be implemented that are more computationally efficient than non-time-split algorithms. This technique enables scientists to solve problems with high grid Peclet numbers, such as transport problems with sharp solute fronts, without spurious oscillations in the numerical approximation to the solution and with virtually no artificial diffusion.

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

PubMed

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

2015-01-01

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

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

PubMed Central

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

2015-01-01

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

A comparison of the Method of Lines to finite difference techniques in solving time-dependent partial differential equations. [with applications to Burger equation and stream function-vorticity problem

NASA Technical Reports Server (NTRS)

Kurtz, L. A.; Smith, R. E.; Parks, C. L.; Boney, L. R.

1978-01-01

Steady state solutions to two time dependent partial differential systems have been obtained by the Method of Lines (MOL) and compared to those obtained by efficient standard finite difference methods: (1) Burger's equation over a finite space domain by a forward time central space explicit method, and (2) the stream function - vorticity form of viscous incompressible fluid flow in a square cavity by an alternating direction implicit (ADI) method. The standard techniques were far more computationally efficient when applicable. In the second example, converged solutions at very high Reynolds numbers were obtained by MOL, whereas solution by ADI was either unattainable or impractical. With regard to 'set up' time, solution by MOL is an attractive alternative to techniques with complicated algorithms, as much of the programming difficulty is eliminated.

Singular Hopf bifurcation in a differential equation with large state-dependent delay

PubMed Central

Kozyreff, G.; Erneux, T.

2014-01-01

We study the onset of sustained oscillations in a classical state-dependent delay (SDD) differential equation inspired by control theory. Owing to the large delays considered, the Hopf bifurcation is singular and the oscillations rapidly acquire a sawtooth profile past the instability threshold. Using asymptotic techniques, we explicitly capture the gradual change from nearly sinusoidal to sawtooth oscillations. The dependence of the delay on the solution can be either linear or nonlinear, with at least quadratic dependence. In the former case, an asymptotic connection is made with the Rayleigh oscillator. In the latter, van der Pol’s equation is derived for the small-amplitude oscillations. SDD differential equations are currently the subject of intense research in order to establish or amend general theorems valid for constant-delay differential equation, but explicit analytical construction of solutions are rare. This paper illustrates the use of singular perturbation techniques and the unusual way in which solvability conditions can arise for SDD problems with large delays. PMID:24511255

Singular Hopf bifurcation in a differential equation with large state-dependent delay.

PubMed

Kozyreff, G; Erneux, T

2014-02-08

We study the onset of sustained oscillations in a classical state-dependent delay (SDD) differential equation inspired by control theory. Owing to the large delays considered, the Hopf bifurcation is singular and the oscillations rapidly acquire a sawtooth profile past the instability threshold. Using asymptotic techniques, we explicitly capture the gradual change from nearly sinusoidal to sawtooth oscillations. The dependence of the delay on the solution can be either linear or nonlinear, with at least quadratic dependence. In the former case, an asymptotic connection is made with the Rayleigh oscillator. In the latter, van der Pol's equation is derived for the small-amplitude oscillations. SDD differential equations are currently the subject of intense research in order to establish or amend general theorems valid for constant-delay differential equation, but explicit analytical construction of solutions are rare. This paper illustrates the use of singular perturbation techniques and the unusual way in which solvability conditions can arise for SDD problems with large delays.

An assessment of computational fluid dynamic techniques in the analysis and design of turbomachinery - The 1990 Freeman Scholar Lecture

NASA Technical Reports Server (NTRS)

Lakshminarayana, B.

1991-01-01

Various computational fluid dynamic techniques are reviewed focusing on the Euler and Navier-Stokes solvers with a brief assessment of boundary layer solutions, and quasi-3D and quasi-viscous techniques. Particular attention is given to a pressure-based method, explicit and implicit time marching techniques, a pseudocompressibility technique for incompressible flow, and zonal techniques. Recommendations are presented with regard to the most appropriate technique for various flow regimes and types of turbomachinery, incompressible and compressible flows, cascades, rotors, stators, liquid-handling, and gas-handling turbomachinery.

An implicit-iterative solution of the heat conduction equation with a radiation boundary condition

NASA Technical Reports Server (NTRS)

Williams, S. D.; Curry, D. M.

1977-01-01

For the problem of predicting one-dimensional heat transfer between conducting and radiating mediums by an implicit finite difference method, four different formulations were used to approximate the surface radiation boundary condition while retaining an implicit formulation for the interior temperature nodes. These formulations are an explicit boundary condition, a linearized boundary condition, an iterative boundary condition, and a semi-iterative boundary method. The results of these methods in predicting surface temperature on the space shuttle orbiter thermal protection system model under a variety of heating rates were compared. The iterative technique caused the surface temperature to be bounded at each step. While the linearized and explicit methods were generally more efficient, the iterative and semi-iterative techniques provided a realistic surface temperature response without requiring step size control techniques.

Asymptotic integration algorithms for nonhomogeneous, nonlinear, first order, ordinary differential equations

NASA Technical Reports Server (NTRS)

Walker, K. P.; Freed, A. D.

1991-01-01

New methods for integrating systems of stiff, nonlinear, first order, ordinary differential equations are developed by casting the differential equations into integral form. Nonlinear recursive relations are obtained that allow the solution to a system of equations at time t plus delta t to be obtained in terms of the solution at time t in explicit and implicit forms. Examples of accuracy obtained with the new technique are given by considering systems of nonlinear, first order equations which arise in the study of unified models of viscoplastic behaviors, the spread of the AIDS virus, and predator-prey populations. In general, the new implicit algorithm is unconditionally stable, and has a Jacobian of smaller dimension than that which is acquired by current implicit methods, such as the Euler backward difference algorithm; yet, it gives superior accuracy. The asymptotic explicit and implicit algorithms are suitable for solutions that are of the growing and decaying exponential kinds, respectively, whilst the implicit Euler-Maclaurin algorithm is superior when the solution oscillates, i.e., when there are regions in which both growing and decaying exponential solutions exist.

Time-fractional Cahn-Allen and time-fractional Klein-Gordon equations: Lie symmetry analysis, explicit solutions and convergence analysis

NASA Astrophysics Data System (ADS)

Inc, Mustafa; Yusuf, Abdullahi; Isa Aliyu, Aliyu; Baleanu, Dumitru

2018-03-01

This research analyzes the symmetry analysis, explicit solutions and convergence analysis to the time fractional Cahn-Allen (CA) and time-fractional Klein-Gordon (KG) equations with Riemann-Liouville (RL) derivative. The time fractional CA and time fractional KG are reduced to respective nonlinear ordinary differential equation of fractional order. We solve the reduced fractional ODEs using an explicit power series method. The convergence analysis for the obtained explicit solutions are investigated. Some figures for the obtained explicit solutions are also presented.

Real-time optical laboratory solution of parabolic differential equations

NASA Technical Reports Server (NTRS)

Casasent, David; Jackson, James

1988-01-01

An optical laboratory matrix-vector processor is used to solve parabolic differential equations (the transient diffusion equation with two space variables and time) by an explicit algorithm. This includes optical matrix-vector nonbase-2 encoded laboratory data, the combination of nonbase-2 and frequency-multiplexed data on such processors, a high-accuracy optical laboratory solution of a partial differential equation, new data partitioning techniques, and a discussion of a multiprocessor optical matrix-vector architecture.

Existence and exponential stability of traveling waves for delayed reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Hsu, Cheng-Hsiung; Yang, Tzi-Sheng; Yu, Zhixian

2018-03-01

The purpose of this work is to investigate the existence and exponential stability of traveling wave solutions for general delayed multi-component reaction-diffusion systems. Following the monotone iteration scheme via an explicit construction of a pair of upper and lower solutions, we first obtain the existence of monostable traveling wave solutions connecting two different equilibria. Then, applying the techniques of weighted energy method and comparison principle, we show that all solutions of the Cauchy problem for the considered systems converge exponentially to traveling wave solutions provided that the initial perturbations around the traveling wave fronts belong to a suitable weighted Sobolev space.

Error analysis applied to several inversion techniques used for the retrieval of middle atmospheric constituents from limb-scanning MM-wave spectroscopic measurements

NASA Technical Reports Server (NTRS)

Puliafito, E.; Bevilacqua, R.; Olivero, J.; Degenhardt, W.

1992-01-01

The formal retrieval error analysis of Rodgers (1990) allows the quantitative determination of such retrieval properties as measurement error sensitivity, resolution, and inversion bias. This technique was applied to five numerical inversion techniques and two nonlinear iterative techniques used for the retrieval of middle atmospheric constituent concentrations from limb-scanning millimeter-wave spectroscopic measurements. It is found that the iterative methods have better vertical resolution, but are slightly more sensitive to measurement error than constrained matrix methods. The iterative methods converge to the exact solution, whereas two of the matrix methods under consideration have an explicit constraint, the sensitivity of the solution to the a priori profile. Tradeoffs of these retrieval characteristics are presented.

Preconditioning the Helmholtz Equation for Rigid Ducts

NASA Technical Reports Server (NTRS)

Baumeister, Kenneth J.; Kreider, Kevin L.

1998-01-01

An innovative hyperbolic preconditioning technique is developed for the numerical solution of the Helmholtz equation which governs acoustic propagation in ducts. Two pseudo-time parameters are used to produce an explicit iterative finite difference scheme. This scheme eliminates the large matrix storage requirements normally associated with numerical solutions to the Helmholtz equation. The solution procedure is very fast when compared to other transient and steady methods. Optimization and an error analysis of the preconditioning factors are present. For validation, the method is applied to sound propagation in a 2D semi-infinite hard wall duct.

Solution of the finite Milne problem in stochastic media with RVT Technique

NASA Astrophysics Data System (ADS)

Slama, Howida; El-Bedwhey, Nabila A.; El-Depsy, Alia; Selim, Mustafa M.

2017-12-01

This paper presents the solution to the Milne problem in the steady state with isotropic scattering phase function. The properties of the medium are considered as stochastic ones with Gaussian or exponential distributions and hence the problem treated as a stochastic integro-differential equation. To get an explicit form for the radiant energy density, the linear extrapolation distance, reflectivity and transmissivity in the deterministic case the problem is solved using the Pomraning-Eddington method. The obtained solution is found to be dependent on the optical space variable and thickness of the medium which are considered as random variables. The random variable transformation (RVT) technique is used to find the first probability density function (1-PDF) of the solution process. Then the stochastic linear extrapolation distance, reflectivity and transmissivity are calculated. For illustration, numerical results with conclusions are provided.

Finite volume model for two-dimensional shallow environmental flow

USGS Publications Warehouse

Simoes, F.J.M.

2011-01-01

This paper presents the development of a two-dimensional, depth integrated, unsteady, free-surface model based on the shallow water equations. The development was motivated by the desire of balancing computational efficiency and accuracy by selective and conjunctive use of different numerical techniques. The base framework of the discrete model uses Godunov methods on unstructured triangular grids, but the solution technique emphasizes the use of a high-resolution Riemann solver where needed, switching to a simpler and computationally more efficient upwind finite volume technique in the smooth regions of the flow. Explicit time marching is accomplished with strong stability preserving Runge-Kutta methods, with additional acceleration techniques for steady-state computations. A simplified mass-preserving algorithm is used to deal with wet/dry fronts. Application of the model is made to several benchmark cases that show the interplay of the diverse solution techniques.

Computational approach to Thornley's problem by bivariate operational calculus

NASA Astrophysics Data System (ADS)

Bazhlekova, E.; Dimovski, I.

2012-10-01

Thornley's problem is an initial-boundary value problem with a nonlocal boundary condition for linear onedimensional reaction-diffusion equation, used as a mathematical model of spiral phyllotaxis in botany. Applying a bivariate operational calculus we find explicit representation of the solution, containing two convolution products of special solutions and the arbitrary initial and boundary functions. We use a non-classical convolution with respect to the space variable, extending in this way the classical Duhamel principle. The special solutions involved are represented in the form of fast convergent series. Numerical examples are considered to show the application of the present technique and to analyze the character of the solution.

Development of a Navier-Stokes algorithm for parallel-processing supercomputers. Ph.D. Thesis - Colorado State Univ., Dec. 1988

NASA Technical Reports Server (NTRS)

Swisshelm, Julie M.

1989-01-01

An explicit flow solver, applicable to the hierarchy of model equations ranging from Euler to full Navier-Stokes, is combined with several techniques designed to reduce computational expense. The computational domain consists of local grid refinements embedded in a global coarse mesh, where the locations of these refinements are defined by the physics of the flow. Flow characteristics are also used to determine which set of model equations is appropriate for solution in each region, thereby reducing not only the number of grid points at which the solution must be obtained, but also the computational effort required to get that solution. Acceleration to steady-state is achieved by applying multigrid on each of the subgrids, regardless of the particular model equations being solved. Since each of these components is explicit, advantage can readily be taken of the vector- and parallel-processing capabilities of machines such as the Cray X-MP and Cray-2.

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.

An assessment of the adaptive unstructured tetrahedral grid, Euler Flow Solver Code FELISA

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed; Erickson, Larry L.

1994-01-01

A three-dimensional solution-adaptive Euler flow solver for unstructured tetrahedral meshes is assessed, and the accuracy and efficiency of the method for predicting sonic boom pressure signatures about simple generic models are demonstrated. Comparison of computational and wind tunnel data and enhancement of numerical solutions by means of grid adaptivity are discussed. The mesh generation is based on the advancing front technique. The FELISA code consists of two solvers, the Taylor-Galerkin and the Runge-Kutta-Galerkin schemes, both of which are spacially discretized by the usual Galerkin weighted residual finite-element methods but with different explicit time-marching schemes to steady state. The solution-adaptive grid procedure is based on either remeshing or mesh refinement techniques. An alternative geometry adaptive procedure is also incorporated.

On the Solution of the Three-Dimensional Flowfield About a Flow-Through Nacelle. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Compton, William Bernard

1985-01-01

The solution of the three dimensional flow field for a flow through nacelle was studied. Both inviscid and viscous inviscid interacting solutions were examined. Inviscid solutions were obtained with two different computational procedures for solving the three dimensional Euler equations. The first procedure employs an alternating direction implicit numerical algorithm, and required the development of a complete computational model for the nacelle problem. The second computational technique employs a fourth order Runge-Kutta numerical algorithm which was modified to fit the nacelle problem. Viscous effects on the flow field were evaluated with a viscous inviscid interacting computational model. This model was constructed by coupling the explicit Euler solution procedure with a flag entrainment boundary layer solution procedure in a global iteration scheme. The computational techniques were used to compute the flow field for a long duct turbofan engine nacelle at free stream Mach numbers of 0.80 and 0.94 and angles of attack of 0 and 4 deg.

Staggered solution procedures for multibody dynamics simulation

NASA Technical Reports Server (NTRS)

Park, K. C.; Chiou, J. C.; Downer, J. D.

1990-01-01

The numerical solution procedure for multibody dynamics (MBD) systems is termed a staggered MBD solution procedure that solves the generalized coordinates in a separate module from that for the constraint force. This requires a reformulation of the constraint conditions so that the constraint forces can also be integrated in time. A major advantage of such a partitioned solution procedure is that additional analysis capabilities such as active controller and design optimization modules can be easily interfaced without embedding them into a monolithic program. After introducing the basic equations of motion for MBD system in the second section, Section 3 briefly reviews some constraint handling techniques and introduces the staggered stabilized technique for the solution of the constraint forces as independent variables. The numerical direct time integration of the equations of motion is described in Section 4. As accurate damping treatment is important for the dynamics of space structures, we have employed the central difference method and the mid-point form of the trapezoidal rule since they engender no numerical damping. This is in contrast to the current practice in dynamic simulations of ground vehicles by employing a set of backward difference formulas. First, the equations of motion are partitioned according to the translational and the rotational coordinates. This sets the stage for an efficient treatment of the rotational motions via the singularity-free Euler parameters. The resulting partitioned equations of motion are then integrated via a two-stage explicit stabilized algorithm for updating both the translational coordinates and angular velocities. Once the angular velocities are obtained, the angular orientations are updated via the mid-point implicit formula employing the Euler parameters. When the two algorithms, namely, the two-stage explicit algorithm for the generalized coordinates and the implicit staggered procedure for the constraint Lagrange multipliers, are brought together in a staggered manner, they constitute a staggered explicit-implicit procedure which is summarized in Section 5. Section 6 presents some example problems and discussions concerning several salient features of the staggered MBD solution procedure are offered in Section 7.

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths.

PubMed

Ross, Matthew; Andersen, Amity; Fox, Zachary W; Zhang, Yu; Hong, Kiryong; Lee, Jae-Hyuk; Cordones, Amy; March, Anne Marie; Doumy, Gilles; Southworth, Stephen H; Marcus, Matthew A; Schoenlein, Robert W; Mukamel, Shaul; Govind, Niranjan; Khalil, Munira

2018-05-17

We present a joint experimental and computational study of the hexacyanoferrate aqueous complexes at equilibrium in the 250 meV to 7.15 keV regime. The experiments and the computations include the vibrational spectroscopy of the cyanide ligands, the valence electronic absorption spectra, and Fe 1s core hole spectra using element-specific-resonant X-ray absorption and emission techniques. Density functional theory-based quantum mechanics/molecular mechanics molecular dynamics simulations are performed to generate explicit solute-solvent configurations, which serve as inputs for the spectroscopy calculations of the experiments spanning the IR to X-ray wavelengths. The spectroscopy simulations are performed at the same level of theory across this large energy window, which allows for a systematic comparison of the effects of explicit solute-solvent interactions in the vibrational, valence electronic, and core-level spectra of hexacyanoferrate complexes in water. Although the spectroscopy of hexacyanoferrate complexes in solution has been the subject of several studies, most of the previous works have focused on a narrow energy window and have not accounted for explicit solute-solvent interactions in their spectroscopy simulations. In this work, we focus our analysis on identifying how the local solvation environment around the hexacyanoferrate complexes influences the intensity and line shape of specific spectroscopic features in the UV/vis, X-ray absorption, and valence-to-core X-ray emission spectra. The identification of these features and their relationship to solute-solvent interactions is important because hexacyanoferrate complexes serve as model systems for understanding the photochemistry and photophysics of a large class of Fe(II) and Fe(III) complexes in solution.

An in-depth stability analysis of nonuniform FDTD combined with novel local implicitization techniques

NASA Astrophysics Data System (ADS)

Van Londersele, Arne; De Zutter, Daniël; Vande Ginste, Dries

2017-08-01

This work focuses on efficient full-wave solutions of multiscale electromagnetic problems in the time domain. Three local implicitization techniques are proposed and carefully analyzed in order to relax the traditional time step limit of the Finite-Difference Time-Domain (FDTD) method on a nonuniform, staggered, tensor product grid: Newmark, Crank-Nicolson (CN) and Alternating-Direction-Implicit (ADI) implicitization. All of them are applied in preferable directions, alike Hybrid Implicit-Explicit (HIE) methods, as to limit the rank of the sparse linear systems. Both exponential and linear stability are rigorously investigated for arbitrary grid spacings and arbitrary inhomogeneous, possibly lossy, isotropic media. Numerical examples confirm the conservation of energy inside a cavity for a million iterations if the time step is chosen below the proposed, relaxed limit. Apart from the theoretical contributions, new accomplishments such as the development of the leapfrog Alternating-Direction-Hybrid-Implicit-Explicit (ADHIE) FDTD method and a less stringent Courant-like time step limit for the conventional, fully explicit FDTD method on a nonuniform grid, have immediate practical applications.

Dual Solutions for Nonlinear Flow Using Lie Group Analysis

PubMed Central

Awais, Muhammad; Hayat, Tasawar; Irum, Sania; Saleem, Salman

2015-01-01

`The aim of this analysis is to investigate the existence of the dual solutions for magnetohydrodynamic (MHD) flow of an upper-convected Maxwell (UCM) fluid over a porous shrinking wall. We have employed the Lie group analysis for the simplification of the nonlinear differential system and computed the absolute invariants explicitly. An efficient numerical technique namely the shooting method has been employed for the constructions of solutions. Dual solutions are computed for velocity profile of an upper-convected Maxwell (UCM) fluid flow. Plots reflecting the impact of dual solutions for the variations of Deborah number, Hartman number, wall mass transfer are presented and analyzed. Streamlines are also plotted for the wall mass transfer effects when suction and blowing situations are considered. PMID:26575996

Implicit schemes and parallel computing in unstructured grid CFD

NASA Technical Reports Server (NTRS)

Venkatakrishnam, V.

1995-01-01

The development of implicit schemes for obtaining steady state solutions to the Euler and Navier-Stokes equations on unstructured grids is outlined. Applications are presented that compare the convergence characteristics of various implicit methods. Next, the development of explicit and implicit schemes to compute unsteady flows on unstructured grids is discussed. Next, the issues involved in parallelizing finite volume schemes on unstructured meshes in an MIMD (multiple instruction/multiple data stream) fashion are outlined. Techniques for partitioning unstructured grids among processors and for extracting parallelism in explicit and implicit solvers are discussed. Finally, some dynamic load balancing ideas, which are useful in adaptive transient computations, are presented.

Numerical aerodynamic simulation facility. [for flows about three-dimensional configurations

NASA Technical Reports Server (NTRS)

Bailey, F. R.; Hathaway, A. W.

1978-01-01

Critical to the advancement of computational aerodynamics capability is the ability to simulate flows about three-dimensional configurations that contain both compressible and viscous effects, including turbulence and flow separation at high Reynolds numbers. Analyses were conducted of two solution techniques for solving the Reynolds averaged Navier-Stokes equations describing the mean motion of a turbulent flow with certain terms involving the transport of turbulent momentum and energy modeled by auxiliary equations. The first solution technique is an implicit approximate factorization finite-difference scheme applied to three-dimensional flows that avoids the restrictive stability conditions when small grid spacing is used. The approximate factorization reduces the solution process to a sequence of three one-dimensional problems with easily inverted matrices. The second technique is a hybrid explicit/implicit finite-difference scheme which is also factored and applied to three-dimensional flows. Both methods are applicable to problems with highly distorted grids and a variety of boundary conditions and turbulence models.

Fourth order difference methods for hyperbolic IBVP's

NASA Technical Reports Server (NTRS)

Gustafsson, Bertil; Olsson, Pelle

1994-01-01

Fourth order difference approximations of initial-boundary value problems for hyperbolic partial differential equations are considered. We use the method of lines approach with both explicit and compact implicit difference operators in space. The explicit operator satisfies an energy estimate leading to strict stability. For the implicit operator we develop boundary conditions and give a complete proof of strong stability using the Laplace transform technique. We also present numerical experiments for the linear advection equation and Burgers' equation with discontinuities in the solution or in its derivative. The first equation is used for modeling contact discontinuities in fluid dynamics, the second one for modeling shocks and rarefaction waves. The time discretization is done with a third order Runge-Kutta TVD method. For solutions with discontinuities in the solution itself we add a filter based on second order viscosity. In case of the non-linear Burger's equation we use a flux splitting technique that results in an energy estimate for certain different approximations, in which case also an entropy condition is fulfilled. In particular we shall demonstrate that the unsplit conservative form produces a non-physical shock instead of the physically correct rarefaction wave. In the numerical experiments we compare our fourth order methods with a standard second order one and with a third order TVD-method. The results show that the fourth order methods are the only ones that give good results for all the considered test problems.

Exact solutions to the fermion propagator Schwinger-Dyson equation in Minkowski space with on-shell renormalization for quenched QED

DOE PAGES

Jia, Shaoyang; Pennington, M. R.

2017-08-01

With the introduction of a spectral representation, the Schwinger-Dyson equation (SDE) for the fermion propagator is formulated in Minkowski space in QED. After imposing the on-shell renormalization conditions, analytic solutions for the fermion propagator spectral functions are obtained in four dimensions with a renormalizable version of the Gauge Technique anzatz for the fermion-photon vertex in the quenched approximation in the Landau gauge. Despite the limitations of this model, having an explicit solution provides a guiding example of the fermion propagator with the correct analytic structure. The Padé approximation for the spectral functions is also investigated.

Exact solutions to the fermion propagator Schwinger-Dyson equation in Minkowski space with on-shell renormalization for quenched QED

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

Jia, Shaoyang; Pennington, M. R.

With the introduction of a spectral representation, the Schwinger-Dyson equation (SDE) for the fermion propagator is formulated in Minkowski space in QED. After imposing the on-shell renormalization conditions, analytic solutions for the fermion propagator spectral functions are obtained in four dimensions with a renormalizable version of the Gauge Technique anzatz for the fermion-photon vertex in the quenched approximation in the Landau gauge. Despite the limitations of this model, having an explicit solution provides a guiding example of the fermion propagator with the correct analytic structure. The Padé approximation for the spectral functions is also investigated.

A multistage time-stepping scheme for the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Turkel, E.

1985-01-01

A class of explicit multistage time-stepping schemes is used to construct an algorithm for solving the compressible Navier-Stokes equations. Flexibility in treating arbitrary geometries is obtained with a finite-volume formulation. Numerical efficiency is achieved by employing techniques for accelerating convergence to steady state. Computer processing is enhanced through vectorization of the algorithm. The scheme is evaluated by solving laminar and turbulent flows over a flat plate and an NACA 0012 airfoil. Numerical results are compared with theoretical solutions or other numerical solutions and/or experimental data.

Static axisymmetric Einstein equations in vacuum: Symmetry, new solutions, and Ricci solitons

NASA Astrophysics Data System (ADS)

Akbar, M. M.; MacCallum, M. A. H.

2015-09-01

An explicit one-parameter Lie point symmetry of the four-dimensional vacuum Einstein equations with two commuting hypersurface-orthogonal Killing vector fields is presented. The parameter takes values over all of the real line and the action of the group can be effected algebraically on any solution of the system. This enables one to construct particular one-parameter extended families of axisymmetric static solutions and cylindrical gravitational wave solutions from old ones, in a simpler way than most solution-generation techniques, including the prescription given by Ernst for this system. As examples, we obtain the families that generalize the Schwarzschild solution and the C -metric. These in effect superpose a Levi-Civita cylindrical solution on the seeds. Exploiting a correspondence between static solutions of Einstein's equations and Ricci solitons (self-similar solutions of the Ricci flow), this also enables us to construct new steady Ricci solitons.

Explicit expressions for meromorphic solutions of autonomous nonlinear ordinary differential equations

NASA Astrophysics Data System (ADS)

Demina, Maria V.; Kudryashov, Nikolay A.

2011-03-01

Meromorphic solutions of autonomous nonlinear ordinary differential equations are studied. An algorithm for constructing meromorphic solutions in explicit form is presented. General expressions for meromorphic solutions (including rational, periodic, elliptic) are found for a wide class of autonomous nonlinear ordinary differential equations.

Analytical steady-state solutions for water-limited cropping systems using saline irrigation water

NASA Astrophysics Data System (ADS)

Skaggs, T. H.; Anderson, R. G.; Corwin, D. L.; Suarez, D. L.

2014-12-01

Due to the diminishing availability of good quality water for irrigation, it is increasingly important that irrigation and salinity management tools be able to target submaximal crop yields and support the use of marginal quality waters. In this work, we present a steady-state irrigated systems modeling framework that accounts for reduced plant water uptake due to root zone salinity. Two explicit, closed-form analytical solutions for the root zone solute concentration profile are obtained, corresponding to two alternative functional forms of the uptake reduction function. The solutions express a general relationship between irrigation water salinity, irrigation rate, crop salt tolerance, crop transpiration, and (using standard approximations) crop yield. Example applications are illustrated, including the calculation of irrigation requirements for obtaining targeted submaximal yields, and the generation of crop-water production functions for varying irrigation waters, irrigation rates, and crops. Model predictions are shown to be mostly consistent with existing models and available experimental data. Yet the new solutions possess advantages over available alternatives, including: (i) the solutions were derived from a complete physical-mathematical description of the system, rather than based on an ad hoc formulation; (ii) the analytical solutions are explicit and can be evaluated without iterative techniques; (iii) the solutions permit consideration of two common functional forms of salinity induced reductions in crop water uptake, rather than being tied to one particular representation; and (iv) the utilized modeling framework is compatible with leading transient-state numerical models.

Energy and maximum norm estimates for nonlinear conservation laws

NASA Technical Reports Server (NTRS)

Olsson, Pelle; Oliger, Joseph

1994-01-01

We have devised a technique that makes it possible to obtain energy estimates for initial-boundary value problems for nonlinear conservation laws. The two major tools to achieve the energy estimates are a certain splitting of the flux vector derivative f(u)(sub x), and a structural hypothesis, referred to as a cone condition, on the flux vector f(u). These hypotheses are fulfilled for many equations that occur in practice, such as the Euler equations of gas dynamics. It should be noted that the energy estimates are obtained without any assumptions on the gradient of the solution u. The results extend to weak solutions that are obtained as point wise limits of vanishing viscosity solutions. As a byproduct we obtain explicit expressions for the entropy function and the entropy flux of symmetrizable systems of conservation laws. Under certain circumstances the proposed technique can be applied repeatedly so as to yield estimates in the maximum norm.

Multi-model predictive control based on LMI: from the adaptation of the state-space model to the analytic description of the control law

NASA Astrophysics Data System (ADS)

Falugi, P.; Olaru, S.; Dumur, D.

2010-08-01

This article proposes an explicit robust predictive control solution based on linear matrix inequalities (LMIs). The considered predictive control strategy uses different local descriptions of the system dynamics and uncertainties and thus allows the handling of less conservative input constraints. The computed control law guarantees constraint satisfaction and asymptotic stability. The technique is effective for a class of nonlinear systems embedded into polytopic models. A detailed discussion of the procedures which adapt the partition of the state space is presented. For the practical implementation the construction of suitable (explicit) descriptions of the control law are described upon concrete algorithms.

Reconstruction of explicit structural properties at the nanoscale via spectroscopic microscopy

NASA Astrophysics Data System (ADS)

Cherkezyan, Lusik; Zhang, Di; Subramanian, Hariharan; Taflove, Allen; Backman, Vadim

2016-02-01

The spectrum registered by a reflected-light bright-field spectroscopic microscope (SM) can quantify the microscopically indiscernible, deeply subdiffractional length scales within samples such as biological cells and tissues. Nevertheless, quantification of biological specimens via any optical measures most often reveals ambiguous information about the specific structural properties within the studied samples. Thus, optical quantification remains nonintuitive to users from the diverse fields of technique application. In this work, we demonstrate that the SM signal can be analyzed to reconstruct explicit physical measures of internal structure within label-free, weakly scattering samples: characteristic length scale and the amplitude of spatial refractive-index (RI) fluctuations. We present and validate the reconstruction algorithm via finite-difference time-domain solutions of Maxwell's equations on an example of exponential spatial correlation of RI. We apply the validated algorithm to experimentally measure structural properties within isolated cells from two genetic variants of HT29 colon cancer cell line as well as within a prostate tissue biopsy section. The presented methodology can lead to the development of novel biophotonics techniques that create two-dimensional maps of explicit structural properties within biomaterials: the characteristic size of macromolecular complexes and the variance of local mass density.

A multigrid nonoscillatory method for computing high speed flows

NASA Technical Reports Server (NTRS)

Li, C. P.; Shieh, T. H.

1993-01-01

A multigrid method using different smoothers has been developed to solve the Euler equations discretized by a nonoscillatory scheme up to fourth order accuracy. The best smoothing property is provided by a five-stage Runge-Kutta technique with optimized coefficients, yet the most efficient smoother is a backward Euler technique in factored and diagonalized form. The singlegrid solution for a hypersonic, viscous conic flow is in excellent agreement with the solution obtained by the third order MUSCL and Roe's method. Mach 8 inviscid flow computations for a complete entry probe have shown that the accuracy is at least as good as the symmetric TVD scheme of Yee and Harten. The implicit multigrid method is four times more efficient than the explicit multigrid technique and 3.5 times faster than the single-grid implicit technique. For a Mach 8.7 inviscid flow over a blunt delta wing at 30 deg incidence, the CPU reduction factor from the three-level multigrid computation is 2.2 on a grid of 37 x 41 x 73 nodes.

Multidisciplinary aeroelastic analysis of a generic hypersonic vehicle

NASA Technical Reports Server (NTRS)

Gupta, K. K.; Petersen, K. L.

1993-01-01

This paper presents details of a flutter and stability analysis of aerospace structures such as hypersonic vehicles. Both structural and aerodynamic domains are discretized by the common finite element technique. A vibration analysis is first performed by the STARS code employing a block Lanczos solution scheme. This is followed by the generation of a linear aerodynamic grid for subsequent linear flutter analysis within subsonic and supersonic regimes of the flight envelope; the doublet lattice and constant pressure techniques are employed to generate the unsteady aerodynamic forces. Flutter analysis is then performed for several representative flight points. The nonlinear flutter solution is effected by first implementing a CFD solution of the entire vehicle. Thus, a 3-D unstructured grid for the entire flow domain is generated by a moving front technique. A finite element Euler solution is then implemented employing a quasi-implicit as well as an explicit solution scheme. A novel multidisciplinary analysis is next effected that employs modal and aerodynamic data to yield aerodynamic damping characteristics. Such analyses are performed for a number of flight points to yield a large set of pertinent data that define flight flutter characteristics of the vehicle. This paper outlines the finite-element-based integrated analysis procedures in detail, which is followed by the results of numerical analyses of flight flutter simulation.

Generalizations of the Toda molecule

NASA Astrophysics Data System (ADS)

Van Velthoven, W. P. G.; Bais, F. A.

1986-12-01

Finite-energy monopole solutions are constructed for the self-dual equations with spherical symmetry in an arbitrary integer graded Lie algebra. The constraint of spherical symmetry in a complex noncoordinate basis leads to a dimensional reduction. The resulting two-dimensional ( r, t) equations are of second order and furnish new generalizations of the Toda molecule equations. These are then solved by a technique which is due to Leznov and Saveliev. For time-independent solutions a further reduction is made, leading to an ansatz for all SU(2) embeddings of the Lie algebra. The regularity condition at the origin for the solutions, needed to ensure finite energy, is also solved for a special class of nonmaximal embeddings. Explicit solutions are given for the groups SU(2), SO(4), Sp(4) and SU(4).

Modeling of fatigue crack induced nonlinear ultrasonics using a highly parallelized explicit local interaction simulation approach

NASA Astrophysics Data System (ADS)

Shen, Yanfeng; Cesnik, Carlos E. S.

2016-04-01

This paper presents a parallelized modeling technique for the efficient simulation of nonlinear ultrasonics introduced by the wave interaction with fatigue cracks. The elastodynamic wave equations with contact effects are formulated using an explicit Local Interaction Simulation Approach (LISA). The LISA formulation is extended to capture the contact-impact phenomena during the wave damage interaction based on the penalty method. A Coulomb friction model is integrated into the computation procedure to capture the stick-slip contact shear motion. The LISA procedure is coded using the Compute Unified Device Architecture (CUDA), which enables the highly parallelized supercomputing on powerful graphic cards. Both the explicit contact formulation and the parallel feature facilitates LISA's superb computational efficiency over the conventional finite element method (FEM). The theoretical formulations based on the penalty method is introduced and a guideline for the proper choice of the contact stiffness is given. The convergence behavior of the solution under various contact stiffness values is examined. A numerical benchmark problem is used to investigate the new LISA formulation and results are compared with a conventional contact finite element solution. Various nonlinear ultrasonic phenomena are successfully captured using this contact LISA formulation, including the generation of nonlinear higher harmonic responses. Nonlinear mode conversion of guided waves at fatigue cracks is also studied.

Explicit error bounds for the α-quasi-periodic Helmholtz problem.

PubMed

Lord, Natacha H; Mulholland, Anthony J

2013-10-01

This paper considers a finite element approach to modeling electromagnetic waves in a periodic diffraction grating. In particular, an a priori error estimate associated with the α-quasi-periodic transformation is derived. This involves the solution of the associated Helmholtz problem being written as a product of e(iαx) and an unknown function called the α-quasi-periodic solution. To begin with, the well-posedness of the continuous problem is examined using a variational formulation. The problem is then discretized, and a rigorous a priori error estimate, which guarantees the uniqueness of this approximate solution, is derived. In previous studies, the continuity of the Dirichlet-to-Neumann map has simply been assumed and the dependency of the regularity constant on the system parameters, such as the wavenumber, has not been shown. To address this deficiency, in this paper an explicit dependence on the wavenumber and the degree of the polynomial basis in the a priori error estimate is obtained. Since the finite element method is well known for dealing with any geometries, comparison of numerical results obtained using the α-quasi-periodic transformation with a lattice sum technique is then presented.

Explicit Solutions and Bifurcations for a Class of Generalized Boussinesq Wave Equation

NASA Astrophysics Data System (ADS)

Ma, Zhi-Min; Sun, Yu-Huai; Liu, Fu-Sheng

2013-03-01

In this paper, the generalized Boussinesq wave equation utt — uxx + a(um)xx + buxxxx = 0 is investigated by using the bifurcation theory and the method of phase portraits analysis. Under the different parameter conditions, the exact explicit parametric representations for solitary wave solutions and periodic wave solutions are obtained.

Numerical techniques for the solution of the compressible Navier-Stokes equations and implementation of turbulence models. [separated turbulent boundary layer flow problems

NASA Technical Reports Server (NTRS)

Baldwin, B. S.; Maccormack, R. W.; Deiwert, G. S.

1975-01-01

The time-splitting explicit numerical method of MacCormack is applied to separated turbulent boundary layer flow problems. Modifications of this basic method are developed to counter difficulties associated with complicated geometry and severe numerical resolution requirements of turbulence model equations. The accuracy of solutions is investigated by comparison with exact solutions for several simple cases. Procedures are developed for modifying the basic method to improve the accuracy. Numerical solutions of high-Reynolds-number separated flows over an airfoil and shock-separated flows over a flat plate are obtained. A simple mixing length model of turbulence is used for the transonic flow past an airfoil. A nonorthogonal mesh of arbitrary configuration facilitates the description of the flow field. For the simpler geometry associated with the flat plate, a rectangular mesh is used, and solutions are obtained based on a two-equation differential model of turbulence.

On the development of OpenFOAM solvers based on explicit and implicit high-order Runge-Kutta schemes for incompressible flows with heat transfer

NASA Astrophysics Data System (ADS)

D'Alessandro, Valerio; Binci, Lorenzo; Montelpare, Sergio; Ricci, Renato

2018-01-01

Open-source CFD codes provide suitable environments for implementing and testing low-dissipative algorithms typically used to simulate turbulence. In this research work we developed CFD solvers for incompressible flows based on high-order explicit and diagonally implicit Runge-Kutta (RK) schemes for time integration. In particular, an iterated PISO-like procedure based on Rhie-Chow correction was used to handle pressure-velocity coupling within each implicit RK stage. For the explicit approach, a projected scheme was used to avoid the "checker-board" effect. The above-mentioned approaches were also extended to flow problems involving heat transfer. It is worth noting that the numerical technology available in the OpenFOAM library was used for space discretization. In this work, we additionally explore the reliability and effectiveness of the proposed implementations by computing several unsteady flow benchmarks; we also show that the numerical diffusion due to the time integration approach is completely canceled using the solution techniques proposed here.

Multigrid calculation of three-dimensional turbomachinery flows

NASA Technical Reports Server (NTRS)

Caughey, David A.

1989-01-01

Research was performed in the general area of computational aerodynamics, with particular emphasis on the development of efficient techniques for the solution of the Euler and Navier-Stokes equations for transonic flows through the complex blade passages associated with turbomachines. In particular, multigrid methods were developed, using both explicit and implicit time-stepping schemes as smoothing algorithms. The specific accomplishments of the research have included: (1) the development of an explicit multigrid method to solve the Euler equations for three-dimensional turbomachinery flows based upon the multigrid implementation of Jameson's explicit Runge-Kutta scheme (Jameson 1983); (2) the development of an implicit multigrid scheme for the three-dimensional Euler equations based upon lower-upper factorization; (3) the development of a multigrid scheme using a diagonalized alternating direction implicit (ADI) algorithm; (4) the extension of the diagonalized ADI multigrid method to solve the Euler equations of inviscid flow for three-dimensional turbomachinery flows; and also (5) the extension of the diagonalized ADI multigrid scheme to solve the Reynolds-averaged Navier-Stokes equations for two-dimensional turbomachinery flows.

Adhesive-bonded double-lap joints. [analytical solutions for static load carrying capacity

NASA Technical Reports Server (NTRS)

Hart-Smith, L. J.

1973-01-01

Explicit analytical solutions are derived for the static load carrying capacity of double-lap adhesive-bonded joints. The analyses extend the elastic solution Volkersen and cover adhesive plasticity, adherend stiffness imbalance and thermal mismatch between the adherends. Both elastic-plastic and bi-elastic adhesive representations lead to the explicit result that the influence of the adhesive on the maximum potential bond strength is defined uniquely by the strain energy in shear per unit area of bond. Failures induced by peel stresses at the ends of the joint are examined. This failure mode is particularly important for composite adherends. The explicit solutions are sufficiently simple to be used for design purposes

HEATING 7. 1 user's manual

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

Childs, K.W.

1991-07-01

HEATING is a FORTRAN program designed to solve steady-state and/or transient heat conduction problems in one-, two-, or three- dimensional Cartesian, cylindrical, or spherical coordinates. A model may include multiple materials, and the thermal conductivity, density, and specific heat of each material may be both time- and temperature-dependent. The thermal conductivity may be anisotropic. Materials may undergo change of phase. Thermal properties of materials may be input or may be extracted from a material properties library. Heating generation rates may be dependent on time, temperature, and position, and boundary temperatures may be time- and position-dependent. The boundary conditions, which maymore » be surface-to-boundary or surface-to-surface, may be specified temperatures or any combination of prescribed heat flux, forced convection, natural convection, and radiation. The boundary condition parameters may be time- and/or temperature-dependent. General graybody radiation problems may be modeled with user-defined factors for radiant exchange. The mesh spacing may be variable along each axis. HEATING is variably dimensioned and utilizes free-form input. Three steady-state solution techniques are available: point-successive-overrelaxation iterative method with extrapolation, direct-solution (for one-dimensional or two-dimensional problems), and conjugate gradient. Transient problems may be solved using one of several finite-difference schemes: Crank-Nicolson implicit, Classical Implicit Procedure (CIP), Classical Explicit Procedure (CEP), or Levy explicit method (which for some circumstances allows a time step greater than the CEP stability criterion). The solution of the system of equations arising from the implicit techniques is accomplished by point-successive-overrelaxation iteration and includes procedures to estimate the optimum acceleration parameter.« less

An explicit closed-form analytical solution for European options under the CGMY model

NASA Astrophysics Data System (ADS)

Chen, Wenting; Du, Meiyu; Xu, Xiang

2017-01-01

In this paper, we consider the analytical pricing of European path-independent options under the CGMY model, which is a particular type of pure jump Le´vy process, and agrees well with many observed properties of the real market data by allowing the diffusions and jumps to have both finite and infinite activity and variation. It is shown that, under this model, the option price is governed by a fractional partial differential equation (FPDE) with both the left-side and right-side spatial-fractional derivatives. In comparison to derivatives of integer order, fractional derivatives at a point not only involve properties of the function at that particular point, but also the information of the function in a certain subset of the entire domain of definition. This ;globalness; of the fractional derivatives has added an additional degree of difficulty when either analytical methods or numerical solutions are attempted. Albeit difficult, we still have managed to derive an explicit closed-form analytical solution for European options under the CGMY model. Based on our solution, the asymptotic behaviors of the option price and the put-call parity under the CGMY model are further discussed. Practically, a reliable numerical evaluation technique for the current formula is proposed. With the numerical results, some analyses of impacts of four key parameters of the CGMY model on European option prices are also provided.

Numerical simulation of liquid jet impact on a rigid wall

NASA Astrophysics Data System (ADS)

Aganin, A. A.; Guseva, T. S.

2016-11-01

Basic points of a numerical technique for computing high-speed liquid jet impact on a rigid wall are presented. In the technique the flows of the liquid and the surrounding gas are governed by the equations of gas dynamics in the density, velocity, and pressure, which are integrated by the CIP-CUP method on dynamically adaptive grids without explicitly tracking the gas-liquid interface. The efficiency of the technique is demonstrated by the results of computing the problems of impact of the liquid cone and the liquid wedge on a wall in the mode with the shockwave touching the wall by its edge. Numerical solutions of these problems are compared with the analytical solution of the problem of impact of the plane liquid flow on a wall. Applicability of the technique to the problems of the high-speed liquid jet impact on a wall is illustrated by the results of computing a problem of impact of a cylindrical liquid jet with the hemispherical end on a wall covered by a layer of the same liquid.

An explicit solution to the exoatmospheric powered flight guidance and trajectory optimization problem for rocket propelled vehicles

NASA Technical Reports Server (NTRS)

Jaggers, R. F.

1977-01-01

A derivation of an explicit solution to the two point boundary-value problem of exoatmospheric guidance and trajectory optimization is presented. Fixed initial conditions and continuous burn, multistage thrusting are assumed. Any number of end conditions from one to six (throttling is required in the case of six) can be satisfied in an explicit and practically optimal manner. The explicit equations converge for off nominal conditions such as engine failure, abort, target switch, etc. The self starting, predictor/corrector solution involves no Newton-Rhapson iterations, numerical integration, or first guess values, and converges rapidly if physically possible. A form of this algorithm has been chosen for onboard guidance, as well as real time and preflight ground targeting and trajectory shaping for the NASA Space Shuttle Program.

Towards building a robust computational framework to simulate multi-physics problems - a solution technique for three-phase (gas-liquid-solid) interactions

NASA Astrophysics Data System (ADS)

Zhang, Lucy

In this talk, we show a robust numerical framework to model and simulate gas-liquid-solid three-phase flows. The overall algorithm adopts a non-boundary-fitted approach that avoids frequent mesh-updating procedures by defining independent meshes and explicit interfacial points to represent each phase. In this framework, we couple the immersed finite element method (IFEM) and the connectivity-free front tracking (CFFT) method that model fluid-solid and gas-liquid interactions, respectively, for the three-phase models. The CFFT is used here to simulate gas-liquid multi-fluid flows that uses explicit interfacial points to represent the gas-liquid interface and for its easy handling of interface topology changes. Instead of defining different levels simultaneously as used in level sets, an indicator function naturally couples the two methods together to represent and track each of the three phases. Several 2-D and 3-D testing cases are performed to demonstrate the robustness and capability of the coupled numerical framework in dealing with complex three-phase problems, in particular free surfaces interacting with deformable solids. The solution technique offers accuracy and stability, which provides a means to simulate various engineering applications. The author would like to acknowledge the supports from NIH/DHHS R01-2R01DC005642-10A1 and the National Natural Science Foundation of China (NSFC) 11550110185.

Four methods of attitude determination for spin-stabilized spacecraft with applications and comparative results

NASA Technical Reports Server (NTRS)

Smith, G. A.

1975-01-01

The attitude of a spacecraft is determined by specifying independent parameters which relate the spacecraft axes to an inertial coordinate system. Sensors which measure angles between spin axis and other vectors directed to objects or fields external to the spacecraft are discussed. For the spin-stabilized spacecraft considered, the spin axis is constant over at least an orbit, but separate solutions based on sensor angle measurements are different due to propagation of errors. Sensor-angle solution methods are described which minimize the propagated errors by making use of least squares techniques over many sensor angle measurements and by solving explicitly (in closed form) for the spin axis coordinates. These methods are compared with star observation solutions to determine if satisfactory accuracy is obtained by each method.

Optical systolic solutions of linear algebraic equations

NASA Technical Reports Server (NTRS)

Neuman, C. P.; Casasent, D.

1984-01-01

The philosophy and data encoding possible in systolic array optical processor (SAOP) were reviewed. The multitude of linear algebraic operations achievable on this architecture is examined. These operations include such linear algebraic algorithms as: matrix-decomposition, direct and indirect solutions, implicit and explicit methods for partial differential equations, eigenvalue and eigenvector calculations, and singular value decomposition. This architecture can be utilized to realize general techniques for solving matrix linear and nonlinear algebraic equations, least mean square error solutions, FIR filters, and nested-loop algorithms for control engineering applications. The data flow and pipelining of operations, design of parallel algorithms and flexible architectures, application of these architectures to computationally intensive physical problems, error source modeling of optical processors, and matching of the computational needs of practical engineering problems to the capabilities of optical processors are emphasized.

Unsteady free convection flow of viscous fluids with analytical results by employing time-fractional Caputo-Fabrizio derivative (without singular kernel)

NASA Astrophysics Data System (ADS)

Ali Shah, Nehad; Mahsud, Yasir; Ali Zafar, Azhar

2017-10-01

This article introduces a theoretical study for unsteady free convection flow of an incompressible viscous fluid. The fluid flows near an isothermal vertical plate. The plate has a translational motion with time-dependent velocity. The equations governing the fluid flow are expressed in fractional differential equations by using a newly defined time-fractional Caputo-Fabrizio derivative without singular kernel. Explicit solutions for velocity, temperature and solute concentration are obtained by applying the Laplace transform technique. As the fractional parameter approaches to one, solutions for the ordinary fluid model are extracted from the general solutions of the fractional model. The results showed that, for the fractional model, the obtained solutions for velocity, temperature and concentration exhibit stationary jumps discontinuity across the plane at t=0 , while the solutions are continuous functions in the case of the ordinary model. Finally, numerical results for flow features at small-time are illustrated through graphs for various pertinent parameters.

Numerical solution of the full potential equation using a chimera grid approach

NASA Technical Reports Server (NTRS)

Holst, Terry L.

1995-01-01

A numerical scheme utilizing a chimera zonal grid approach for solving the full potential equation in two spatial dimensions is described. Within each grid zone a fully-implicit approximate factorization scheme is used to advance the solution one interaction. This is followed by the explicit advance of all common zonal grid boundaries using a bilinear interpolation of the velocity potential. The presentation is highlighted with numerical results simulating the flow about a two-dimensional, nonlifting, circular cylinder. For this problem, the flow domain is divided into two parts: an inner portion covered by a polar grid and an outer portion covered by a Cartesian grid. Both incompressible and compressible (transonic) flow solutions are included. Comparisons made with an analytic solution as well as single grid results indicate that the chimera zonal grid approach is a viable technique for solving the full potential equation.

The study of the behaviour of a disturbed semi-infinite liquid jet using a spatial instability method

NASA Astrophysics Data System (ADS)

Basu (‧nee De), Shukla

2001-11-01

A study has been made of the behaviour of a disturbed semi-infinite liquid jet using a spatial instability method. A sinusoidal disturbance in the axial component of jet velocity at the nozzle is considered which resulted in an elliptic free surface boundary value problem with two non-linear boundary conditions. The system is linearised using perturbation techniques and the first order solution resulted in the dispersion relation. The jet stability is found to depend explicitly on the frequency of the disturbance and the Weber number. The second and third order solutions have been derived analytically which are used to predict on jet break-up and satellite formation.

Accurate solutions for transonic viscous flow over finite wings

NASA Technical Reports Server (NTRS)

Vatsa, V. N.

1986-01-01

An explicit multistage Runge-Kutta type time-stepping scheme is used for solving the three-dimensional, compressible, thin-layer Navier-Stokes equations. A finite-volume formulation is employed to facilitate treatment of complex grid topologies encountered in three-dimensional calculations. Convergence to steady state is expedited through usage of acceleration techniques. Further numerical efficiency is achieved through vectorization of the computer code. The accuracy of the overall scheme is evaluated by comparing the computed solutions with the experimental data for a finite wing under different test conditions in the transonic regime. A grid refinement study ir conducted to estimate the grid requirements for adequate resolution of salient features of such flows.

Complex Equilibrium Calculations of Nonideal Multiphase Systems (CEC- NMS) and Applications to Liquid Metal Fuel Combustion

DTIC Science & Technology

1989-03-15

3. F 2(g) -Li(L) 4. SF 6(g)-Li(L ) - vii - Several different modeling techniques are used to accurately estimate the activity coefficients of the...electrolytes with molecular species. The gas phase of the electrolytic solution is modeled using a pressure-explicit second order virial equation. The pure...calculated using the van Laar model . - viii - ACKNOWLEDGMENT This research was sponsored by the Office of Naval Research, Contract No. N00014-85--k

Some observations on a new numerical method for solving Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Kumar, A.

1981-01-01

An explicit-implicit technique for solving Navier-Stokes equations is described which, is much less complex than other implicit methods. It is used to solve a complex, two-dimensional, steady-state, supersonic-flow problem. The computational efficiency of the method and the quality of the solution obtained from it at high Courant-Friedrich-Lewy (CFL) numbers are discussed. Modifications are discussed and certain observations are made about the method which may be helpful in using it successfully.

Darboux transformation and explicit solutions for some (2+1)-dimensional equations

NASA Astrophysics Data System (ADS)

Wang, Yan; Shen, Lijuan; Du, Dianlou

2007-06-01

Three systems of (2+1)-dimensional soliton equations and their decompositions into the (1+1)-dimensional soliton equations are proposed. These equations include KPI, CKP, MKPI. With the help of Darboux transformation of (1+1)-dimensional equations, we get the explicit solutions of the (2+1)-dimensional equations.

Heating 7.2 user`s manual

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

Childs, K.W.

1993-02-01

HEATING is a general-purpose conduction heat transfer program written in Fortran 77. HEATING can solve steady-state and/or transient heat conduction problems in one-, two-, or three-dimensional Cartesian, cylindrical, or spherical coordinates. A model may include multiple materials, and the thermal conductivity, density, and specific heat of each material may be both time- and temperature-dependent. The thermal conductivity may also be anisotropic. Materials may undergo change of phase. Thermal properties of materials may be input or may be extracted from a material properties library. Heat-generation rates may be dependent on time, temperature, and position, and boundary temperatures may be time- andmore » position-dependent. The boundary conditions, which may be surface-to-environment or surface-to-surface, may be specified temperatures or any combination of prescribed heat flux, forced convection, natural convection, and radiation. The boundary condition parameters may be time- and/or temperature-dependent. General gray-body radiation problems may be modeled with user-defined factors for radiant exchange. The mesh spacing may be variable along each axis. HEATING uses a runtime memory allocation scheme to avoid having to recompile to match memory requirements for each specific problem. HEATING utilizes free-form input. Three steady-state solution techniques are available: point-successive-overrelaxation iterative method with extrapolation, direct-solution, and conjugate gradient. Transient problems may be solved using any one of several finite-difference schemes: Crank-Nicolson implicit, Classical Implicit Procedure (CIP), Classical Explicit Procedure (CEP), or Levy explicit method. The solution of the system of equations arising from the implicit techniques is accomplished by point-successive-overrelaxation iteration and includes procedures to estimate the optimum acceleration parameter.« less

Heating 7. 2 user's manual

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

Childs, K.W.

1993-02-01

HEATING is a general-purpose conduction heat transfer program written in Fortran 77. HEATING can solve steady-state and/or transient heat conduction problems in one-, two-, or three-dimensional Cartesian, cylindrical, or spherical coordinates. A model may include multiple materials, and the thermal conductivity, density, and specific heat of each material may be both time- and temperature-dependent. The thermal conductivity may also be anisotropic. Materials may undergo change of phase. Thermal properties of materials may be input or may be extracted from a material properties library. Heat-generation rates may be dependent on time, temperature, and position, and boundary temperatures may be time- andmore » position-dependent. The boundary conditions, which may be surface-to-environment or surface-to-surface, may be specified temperatures or any combination of prescribed heat flux, forced convection, natural convection, and radiation. The boundary condition parameters may be time- and/or temperature-dependent. General gray-body radiation problems may be modeled with user-defined factors for radiant exchange. The mesh spacing may be variable along each axis. HEATING uses a runtime memory allocation scheme to avoid having to recompile to match memory requirements for each specific problem. HEATING utilizes free-form input. Three steady-state solution techniques are available: point-successive-overrelaxation iterative method with extrapolation, direct-solution, and conjugate gradient. Transient problems may be solved using any one of several finite-difference schemes: Crank-Nicolson implicit, Classical Implicit Procedure (CIP), Classical Explicit Procedure (CEP), or Levy explicit method. The solution of the system of equations arising from the implicit techniques is accomplished by point-successive-overrelaxation iteration and includes procedures to estimate the optimum acceleration parameter.« less

A three-dimensional finite-volume Eulerian-Lagrangian Localized Adjoint Method (ELLAM) for solute-transport modeling

USGS Publications Warehouse

Heberton, C.I.; Russell, T.F.; Konikow, Leonard F.; Hornberger, G.Z.

2000-01-01

This report documents the U.S. Geological Survey Eulerian-Lagrangian Localized Adjoint Method (ELLAM) algorithm that solves an integral form of the solute-transport equation, incorporating an implicit-in-time difference approximation for the dispersive and sink terms. Like the algorithm in the original version of the U.S. Geological Survey MOC3D transport model, ELLAM uses a method of characteristics approach to solve the transport equation on the basis of the velocity field. The ELLAM algorithm, however, is based on an integral formulation of conservation of mass and uses appropriate numerical techniques to obtain global conservation of mass. The implicit procedure eliminates several stability criteria required for an explicit formulation. Consequently, ELLAM allows large transport time increments to be used. ELLAM can produce qualitatively good results using a small number of transport time steps. A description of the ELLAM numerical method, the data-input requirements and output options, and the results of simulator testing and evaluation are presented. The ELLAM algorithm was evaluated for the same set of problems used to test and evaluate Version 1 and Version 2 of MOC3D. These test results indicate that ELLAM offers a viable alternative to the explicit and implicit solvers in MOC3D. Its use is desirable when mass balance is imperative or a fast, qualitative model result is needed. Although accurate solutions can be generated using ELLAM, its efficiency relative to the two previously documented solution algorithms is problem dependent.

Transmission of singularities through a shock wave and the sound generation

NASA Technical Reports Server (NTRS)

Ting, L.

1974-01-01

The interaction of a plane shock wave of finite strength with a vortex line, point vortex, doublet or quadrupole of weak strength is studied. Based upon the physical condition that a free vortex line cannot support a pressure difference, rules are established which define the change of the linear intensity of the segment of the vortex line after its passage through the shock. The rules for point vortex, doublet, and quadrupole are then established as limiting cases. These rules can be useful for the construction of the solution of the entire flow field and for its physical interpretation. However, the solution can be obtained directly by the technique developed for shock diffraction problems. Explicit solutions and the associated sound generation are obtained for the passage of a point vortex through the shock wave.

Solutions of conformal Israel-Stewart relativistic viscous fluid dynamics

NASA Astrophysics Data System (ADS)

Marrochio, Hugo; Noronha, Jorge; Denicol, Gabriel S.; Luzum, Matthew; Jeon, Sangyong; Gale, Charles

2015-01-01

We use symmetry arguments developed by Gubser to construct the first radially expanding explicit solutions of the Israel-Stewart formulation of hydrodynamics. Along with a general semi-analytical solution, an exact analytical solution is given which is valid in the cold plasma limit where viscous effects from shear viscosity and the relaxation time coefficient are important. The radially expanding solutions presented in this paper can be used as nontrivial checks of numerical algorithms employed in hydrodynamic simulations of the quark-gluon plasma formed in ultrarelativistic heavy ion collisions. We show this explicitly by comparing such analytic and semi-analytic solutions with the corresponding numerical solutions obtained using the music viscous hydrodynamics simulation code.

Location estimation in wireless sensor networks using spring-relaxation technique.

PubMed

Zhang, Qing; Foh, Chuan Heng; Seet, Boon-Chong; Fong, A C M

2010-01-01

Accurate and low-cost autonomous self-localization is a critical requirement of various applications of a large-scale distributed wireless sensor network (WSN). Due to its massive deployment of sensors, explicit measurements based on specialized localization hardware such as the Global Positioning System (GPS) is not practical. In this paper, we propose a low-cost WSN localization solution. Our design uses received signal strength indicators for ranging, light weight distributed algorithms based on the spring-relaxation technique for location computation, and the cooperative approach to achieve certain location estimation accuracy with a low number of nodes with known locations. We provide analysis to show the suitability of the spring-relaxation technique for WSN localization with cooperative approach, and perform simulation experiments to illustrate its accuracy in localization.

Explicit evaluation of discontinuities in 2-D unsteady flows solved by the method of characteristics

NASA Astrophysics Data System (ADS)

Osnaghi, C.

When shock waves appear in the numerical solution of flows, a choice is necessary between shock capturing techniques, possible when equations are written in conservative form, and shock fitting techniques. If the second one is preferred, e.g. in order to obtain better definition and more physical description of the shock evolution in time, the method of characteristics is advantageous in the vicinity of the shock and it seems natural to use this method everywhere. This choice requires to improve the efficiency of the numerical scheme in order to produce competitive codes, preserving accuracy and flexibility, which are intrinsic features of the method: this is the goal of the present work.

ROENTGEN: case-based reasoning and radiation therapy planning.

PubMed Central

Berger, J.

1992-01-01

ROENTGEN is a design assistant for radiation therapy planning which uses case-based reasoning, an artificial intelligence technique. It learns both from specific problem-solving experiences and from direct instruction from the user. The first sort of learning is the normal case-based method of storing problem solutions so that they can be reused. The second sort is necessary because ROENTGEN does not, initially, have an internal model of the physics of its problem domain. This dependence on explicit user instruction brings to the forefront representational questions regarding indexing, failure definition, failure explanation and repair. This paper presents the techniques used by ROENTGEN in its knowledge acquisition and design activities. PMID:1482869

Efficient Numerical Methods for Nonlinear-Facilitated Transport and Exchange in a Blood-Tissue Exchange Unit

PubMed Central

Poulain, Christophe A.; Finlayson, Bruce A.; Bassingthwaighte, James B.

2010-01-01

The analysis of experimental data obtained by the multiple-indicator method requires complex mathematical models for which capillary blood-tissue exchange (BTEX) units are the building blocks. This study presents a new, nonlinear, two-region, axially distributed, single capillary, BTEX model. A facilitated transporter model is used to describe mass transfer between plasma and intracellular spaces. To provide fast and accurate solutions, numerical techniques suited to nonlinear convection-dominated problems are implemented. These techniques are the random choice method, an explicit Euler-Lagrange scheme, and the MacCormack method with and without flux correction. The accuracy of the numerical techniques is demonstrated, and their efficiencies are compared. The random choice, Euler-Lagrange and plain MacCormack method are the best numerical techniques for BTEX modeling. However, the random choice and Euler-Lagrange methods are preferred over the MacCormack method because they allow for the derivation of a heuristic criterion that makes the numerical methods stable without degrading their efficiency. Numerical solutions are also used to illustrate some nonlinear behaviors of the model and to show how the new BTEX model can be used to estimate parameters from experimental data. PMID:9146808

Some new results on the central overlap problem in astrometry

NASA Astrophysics Data System (ADS)

Rapaport, M.

1998-07-01

The central overlap problem in astrometry has been revisited in the recent last years by Eichhorn (1988) who explicitly inverted the matrix of a constrained least squares problem. In this paper, the general explicit solution of the unconstrained central overlap problem is given. We also give the explicit solution for an other set of constraints; this result is a confirmation of a conjecture expressed by Eichhorn (1988). We also consider the use of iterative methods to solve the central overlap problem. A surprising result is obtained when the classical Gauss Seidel method is used; the iterations converge immediately to the general solution of the equations; we explain this property writing the central overlap problem in a new set of variables.

Finite element solution to passive scalar transport behind line sources under neutral and unstable stratification

NASA Astrophysics Data System (ADS)

Liu, Chun-Ho; Leung, Dennis Y. C.

2006-02-01

This study employed a direct numerical simulation (DNS) technique to contrast the plume behaviours and mixing of passive scalar emitted from line sources (aligned with the spanwise direction) in neutrally and unstably stratified open-channel flows. The DNS model was developed using the Galerkin finite element method (FEM) employing trilinear brick elements with equal-order interpolating polynomials that solved the momentum and continuity equations, together with conservation of energy and mass equations in incompressible flow. The second-order accurate fractional-step method was used to handle the implicit velocity-pressure coupling in incompressible flow. It also segregated the solution to the advection and diffusion terms, which were then integrated in time, respectively, by the explicit third-order accurate Runge-Kutta method and the implicit second-order accurate Crank-Nicolson method. The buoyancy term under unstable stratification was integrated in time explicitly by the first-order accurate Euler method. The DNS FEM model calculated the scalar-plume development and the mean plume path. In particular, it calculated the plume meandering in the wall-normal direction under unstable stratification that agreed well with the laboratory and field measurements, as well as previous modelling results available in literature.

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.

Solutions of evolution equations associated to infinite-dimensional Laplacian

NASA Astrophysics Data System (ADS)

Ouerdiane, Habib

2016-05-01

We study an evolution equation associated with the integer power of the Gross Laplacian ΔGp and a potential function V on an infinite-dimensional space. The initial condition is a generalized function. The main technique we use is the representation of the Gross Laplacian as a convolution operator. This representation enables us to apply the convolution calculus on a suitable distribution space to obtain the explicit solution of the perturbed evolution equation. Our results generalize those previously obtained by Hochberg [K. J. Hochberg, Ann. Probab. 6 (1978) 433.] in the one-dimensional case with V=0, as well as by Barhoumi-Kuo-Ouerdiane for the case p=1 (See Ref. [A. Barhoumi, H. H. Kuo and H. Ouerdiane, Soochow J. Math. 32 (2006) 113.]).

Numerical algorithms based on Galerkin methods for the modeling of reactive interfaces in photoelectrochemical (PEC) solar cells

NASA Astrophysics Data System (ADS)

Harmon, Michael; Gamba, Irene M.; Ren, Kui

2016-12-01

This work concerns the numerical solution of a coupled system of self-consistent reaction-drift-diffusion-Poisson equations that describes the macroscopic dynamics of charge transport in photoelectrochemical (PEC) solar cells with reactive semiconductor and electrolyte interfaces. We present three numerical algorithms, mainly based on a mixed finite element and a local discontinuous Galerkin method for spatial discretization, with carefully chosen numerical fluxes, and implicit-explicit time stepping techniques, for solving the time-dependent nonlinear systems of partial differential equations. We perform computational simulations under various model parameters to demonstrate the performance of the proposed numerical algorithms as well as the impact of these parameters on the solution to the model.

Nonlinear core deflection in injection molding

NASA Astrophysics Data System (ADS)

Poungthong, P.; Giacomin, A. J.; Saengow, C.; Kolitawong, C.; Liao, H.-C.; Tseng, S.-C.

2018-05-01

Injection molding of thin slender parts is often complicated by core deflection. This deflection is caused by molten plastics race tracking through the slit between the core and the rigid cavity wall. The pressure of this liquid exerts a lateral force of the slender core causing the core to bend, and this bending is governed by a nonlinear fifth order ordinary differential equation for the deflection that is not directly in the position along the core. Here we subject this differential equation to 6 sets of boundary conditions, corresponding to 6 commercial core constraints. For each such set of boundary conditions, we develop an explicit approximate analytical solution, including both a linear term and a nonlinear term. By comparison with finite difference solutions, we find our new analytical solutions to be accurate. We then use these solutions to derive explicit analytical approximations for maximum deflections and for the core position of these maximum deflections. Our experiments on the base-gated free-tip boundary condition agree closely with our new explicit approximate analytical solution.

Explicit and exact nontraveling wave solutions of the (3+1)-dimensional potential Yu-Toda-Sasa-Fukuyama equation

NASA Astrophysics Data System (ADS)

Yuan, Na

2018-04-01

With the aid of the symbolic computation, we present an improved ( G ‧ / G ) -expansion method, which can be applied to seek more types of exact solutions for certain nonlinear evolution equations. In illustration, we choose the (3 + 1)-dimensional potential Yu-Toda-Sasa-Fukuyama equation to demonstrate the validity and advantages of the method. As a result, abundant explicit and exact nontraveling wave solutions are obtained including two solitary waves solutions, nontraveling wave solutions and dromion soliton solutions. Some particular localized excitations and the interactions between two solitary waves are researched. The method can be also applied to other nonlinear partial differential equations.

Special solutions to Chazy equation

NASA Astrophysics Data System (ADS)

Varin, V. P.

2017-02-01

We consider the classical Chazy equation, which is known to be integrable in hypergeometric functions. But this solution has remained purely existential and was never used numerically. We give explicit formulas for hypergeometric solutions in terms of initial data. A special solution was found in the upper half plane H with the same tessellation of H as that of the modular group. This allowed us to derive some new identities for the Eisenstein series. We constructed a special solution in the unit disk and gave an explicit description of singularities on its natural boundary. A global solution to Chazy equation in elliptic and theta functions was found that allows parametrization of an arbitrary solution to Chazy equation. The results have applications to analytic number theory.

Traveling waves and conservation laws for highly nonlinear wave equations modeling Hertz chains

NASA Astrophysics Data System (ADS)

Przedborski, Michelle; Anco, Stephen C.

2017-09-01

A highly nonlinear, fourth-order wave equation that models the continuum theory of long wavelength pulses in weakly compressed, homogeneous, discrete chains with a general power-law contact interaction is studied. For this wave equation, all solitary wave solutions and all nonlinear periodic wave solutions, along with all conservation laws, are derived. The solutions are explicitly parameterized in terms of the asymptotic value of the wave amplitude in the case of solitary waves and the peak of the wave amplitude in the case of nonlinear periodic waves. All cases in which the solution expressions can be stated in an explicit analytic form using elementary functions are worked out. In these cases, explicit expressions for the total energy and total momentum for all solutions are obtained as well. The derivation of the solutions uses the conservation laws combined with an energy analysis argument to reduce the wave equation directly to a separable first-order differential equation that determines the wave amplitude in terms of the traveling wave variable. This method can be applied more generally to other highly nonlinear wave equations.

The time course of explicit and implicit categorization.

PubMed

Smith, J David; Zakrzewski, Alexandria C; Herberger, Eric R; Boomer, Joseph; Roeder, Jessica L; Ashby, F Gregory; Church, Barbara A

2015-10-01

Contemporary theory in cognitive neuroscience distinguishes, among the processes and utilities that serve categorization, explicit and implicit systems of category learning that learn, respectively, category rules by active hypothesis testing or adaptive behaviors by association and reinforcement. Little is known about the time course of categorization within these systems. Accordingly, the present experiments contrasted tasks that fostered explicit categorization (because they had a one-dimensional, rule-based solution) or implicit categorization (because they had a two-dimensional, information-integration solution). In Experiment 1, participants learned categories under unspeeded or speeded conditions. In Experiment 2, they applied previously trained category knowledge under unspeeded or speeded conditions. Speeded conditions selectively impaired implicit category learning and implicit mature categorization. These results illuminate the processing dynamics of explicit/implicit categorization.

Large-deviation properties of Brownian motion with dry friction.

PubMed

Chen, Yaming; Just, Wolfram

2014-10-01

We investigate piecewise-linear stochastic models with regard to the probability distribution of functionals of the stochastic processes, a question that occurs frequently in large deviation theory. The functionals that we are looking into in detail are related to the time a stochastic process spends at a phase space point or in a phase space region, as well as to the motion with inertia. For a Langevin equation with discontinuous drift, we extend the so-called backward Fokker-Planck technique for non-negative support functionals to arbitrary support functionals, to derive explicit expressions for the moments of the functional. Explicit solutions for the moments and for the distribution of the so-called local time, the occupation time, and the displacement are derived for the Brownian motion with dry friction, including quantitative measures to characterize deviation from Gaussian behavior in the asymptotic long time limit.

Explicit solutions from eigenfunction symmetry of the Korteweg-de Vries equation.

PubMed

Hu, Xiao-Rui; Lou, Sen-Yue; Chen, Yong

2012-05-01

In nonlinear science, it is very difficult to find exact interaction solutions among solitons and other kinds of complicated waves such as cnoidal waves and Painlevé waves. Actually, even if for the most well-known prototypical models such as the Kortewet-de Vries (KdV) equation and the Kadomtsev-Petviashvili (KP) equation, this kind of problem has not yet been solved. In this paper, the explicit analytic interaction solutions between solitary waves and cnoidal waves are obtained through the localization procedure of nonlocal symmetries which are related to Darboux transformation for the well-known KdV equation. The same approach also yields some other types of interaction solutions among different types of solutions such as solitary waves, rational solutions, Bessel function solutions, and/or general Painlevé II solutions.

High performance techniques for space mission scheduling

NASA Technical Reports Server (NTRS)

Smith, Stephen F.

1994-01-01

In this paper, we summarize current research at Carnegie Mellon University aimed at development of high performance techniques and tools for space mission scheduling. Similar to prior research in opportunistic scheduling, our approach assumes the use of dynamic analysis of problem constraints as a basis for heuristic focusing of problem solving search. This methodology, however, is grounded in representational assumptions more akin to those adopted in recent temporal planning research, and in a problem solving framework which similarly emphasizes constraint posting in an explicitly maintained solution constraint network. These more general representational assumptions are necessitated by the predominance of state-dependent constraints in space mission planning domains, and the consequent need to integrate resource allocation and plan synthesis processes. First, we review the space mission problems we have considered to date and indicate the results obtained in these application domains. Next, we summarize recent work in constraint posting scheduling procedures, which offer the promise of better future solutions to this class of problems.

Parameter estimation in IMEX-trigonometrically fitted methods for the numerical solution of reaction-diffusion problems

NASA Astrophysics Data System (ADS)

D'Ambrosio, Raffaele; Moccaldi, Martina; Paternoster, Beatrice

2018-05-01

In this paper, an adapted numerical scheme for reaction-diffusion problems generating periodic wavefronts is introduced. Adapted numerical methods for such evolutionary problems are specially tuned to follow prescribed qualitative behaviors of the solutions, making the numerical scheme more accurate and efficient as compared with traditional schemes already known in the literature. Adaptation through the so-called exponential fitting technique leads to methods whose coefficients depend on unknown parameters related to the dynamics and aimed to be numerically computed. Here we propose a strategy for a cheap and accurate estimation of such parameters, which consists essentially in minimizing the leading term of the local truncation error whose expression is provided in a rigorous accuracy analysis. In particular, the presented estimation technique has been applied to a numerical scheme based on combining an adapted finite difference discretization in space with an implicit-explicit time discretization. Numerical experiments confirming the effectiveness of the approach are also provided.

Size-dependent error of the density functional theory ionization potential in vacuum and solution

DOE PAGES

Sosa Vazquez, Xochitl A.; Isborn, Christine M.

2015-12-22

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

Size-dependent error of the density functional theory ionization potential in vacuum and solution

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

Sosa Vazquez, Xochitl A.; Isborn, Christine M., E-mail: cisborn@ucmerced.edu

2015-12-28

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

The Method of Space-time Conservation Element and Solution Element: Development of a New Implicit Solver

NASA Technical Reports Server (NTRS)

Chang, S. C.; Wang, X. Y.; Chow, C. Y.; Himansu, A.

1995-01-01

The method of space-time conservation element and solution element is a nontraditional numerical method designed from a physicist's perspective, i.e., its development is based more on physics than numerics. It uses only the simplest approximation techniques and yet is capable of generating nearly perfect solutions for a 2-D shock reflection problem used by Helen Yee and others. In addition to providing an overall view of the new method, we introduce a new concept in the design of implicit schemes, and use it to construct a highly accurate solver for a convection-diffusion equation. It is shown that, in the inviscid case, this new scheme becomes explicit and its amplification factors are identical to those of the Leapfrog scheme. On the other hand, in the pure diffusion case, its principal amplification factor becomes the amplification factor of the Crank-Nicolson scheme.

Analytic theory of orbit contraction

NASA Technical Reports Server (NTRS)

Vinh, N. X.; Longuski, J. M.; Busemann, A.; Culp, R. D.

1977-01-01

The motion of a satellite in orbit, subject to atmospheric force and the motion of a reentry vehicle are governed by gravitational and aerodynamic forces. This suggests the derivation of a uniform set of equations applicable to both cases. For the case of satellite motion, by a proper transformation and by the method of averaging, a technique appropriate for long duration flight, the classical nonlinear differential equation describing the contraction of the major axis is derived. A rigorous analytic solution is used to integrate this equation with a high degree of accuracy, using Poincare's method of small parameters and Lagrange's expansion to explicitly express the major axis as a function of the eccentricity. The solution is uniformly valid for moderate and small eccentricities. For highly eccentric orbits, the asymptotic equation is derived directly from the general equation. Numerical solutions were generated to display the accuracy of the analytic theory.

a Speculative Study on Negative-Dimensional Potential and Wave Problems by Implicit Calculus Modeling Approach

NASA Astrophysics Data System (ADS)

Chen, Wen; Wang, Fajie

Based on the implicit calculus equation modeling approach, this paper proposes a speculative concept of the potential and wave operators on negative dimensionality. Unlike the standard partial differential equation (PDE) modeling, the implicit calculus modeling approach does not require the explicit expression of the PDE governing equation. Instead the fundamental solution of physical problem is used to implicitly define the differential operator and to implement simulation in conjunction with the appropriate boundary conditions. In this study, we conjecture an extension of the fundamental solution of the standard Laplace and Helmholtz equations to negative dimensionality. And then by using the singular boundary method, a recent boundary discretization technique, we investigate the potential and wave problems using the fundamental solution on negative dimensionality. Numerical experiments reveal that the physics behaviors on negative dimensionality may differ on positive dimensionality. This speculative study might open an unexplored territory in research.

Solutions to an advanced functional partial differential equation of the pantograph type

PubMed Central

Zaidi, Ali A.; Van Brunt, B.; Wake, G. C.

2015-01-01

A model for cells structured by size undergoing growth and division leads to an initial boundary value problem that involves a first-order linear partial differential equation with a functional term. Here, size can be interpreted as DNA content or mass. It has been observed experimentally and shown analytically that solutions for arbitrary initial cell distributions are asymptotic as time goes to infinity to a certain solution called the steady size distribution. The full solution to the problem for arbitrary initial distributions, however, is elusive owing to the presence of the functional term and the paucity of solution techniques for such problems. In this paper, we derive a solution to the problem for arbitrary initial cell distributions. The method employed exploits the hyperbolic character of the underlying differential operator, and the advanced nature of the functional argument to reduce the problem to a sequence of simple Cauchy problems. The existence of solutions for arbitrary initial distributions is established along with uniqueness. The asymptotic relationship with the steady size distribution is established, and because the solution is known explicitly, higher-order terms in the asymptotics can be readily obtained. PMID:26345391

Solutions to an advanced functional partial differential equation of the pantograph type.

PubMed

Zaidi, Ali A; Van Brunt, B; Wake, G C

2015-07-08

A model for cells structured by size undergoing growth and division leads to an initial boundary value problem that involves a first-order linear partial differential equation with a functional term. Here, size can be interpreted as DNA content or mass. It has been observed experimentally and shown analytically that solutions for arbitrary initial cell distributions are asymptotic as time goes to infinity to a certain solution called the steady size distribution. The full solution to the problem for arbitrary initial distributions, however, is elusive owing to the presence of the functional term and the paucity of solution techniques for such problems. In this paper, we derive a solution to the problem for arbitrary initial cell distributions. The method employed exploits the hyperbolic character of the underlying differential operator, and the advanced nature of the functional argument to reduce the problem to a sequence of simple Cauchy problems. The existence of solutions for arbitrary initial distributions is established along with uniqueness. The asymptotic relationship with the steady size distribution is established, and because the solution is known explicitly, higher-order terms in the asymptotics can be readily obtained.

The Stabilizing Effect of Spacetime Expansion on Relativistic Fluids With Sharp Results for the Radiation Equation of State

NASA Astrophysics Data System (ADS)

Speck, Jared

2013-07-01

In this article, we study the 1 + 3-dimensional relativistic Euler equations on a pre-specified conformally flat expanding spacetime background with spatial slices that are diffeomorphic to {R}^3. We assume that the fluid verifies the equation of state {p = c2s ρ,} where {0 ≤ cs ≤ √{1/3}} is the speed of sound. We also assume that the reciprocal of the scale factor associated with the expanding spacetime metric verifies a c s -dependent time-integrability condition. Under these assumptions, we use the vector field energy method to prove that an explicit family of physically motivated, spatially homogeneous, and spatially isotropic fluid solutions are globally future-stable under small perturbations of their initial conditions. The explicit solutions corresponding to each scale factor are analogs of the well-known spatially flat Friedmann-Lemaître-Robertson-Walker family. Our nonlinear analysis, which exploits dissipative terms generated by the expansion, shows that the perturbed solutions exist for all future times and remain close to the explicit solutions. This work is an extension of previous results, which showed that an analogous stability result holds when the spacetime is exponentially expanding. In the case of the radiation equation of state p = (1/3)ρ, we also show that if the time-integrability condition for the reciprocal of the scale factor fails to hold, then the explicit fluid solutions are unstable. More precisely, we show the existence of an open family of initial data such that (i) it contains arbitrarily small smooth perturbations of the explicit solutions' data and (ii) the corresponding perturbed solutions necessarily form shocks in finite time. The shock formation proof is based on the conformal invariance of the relativistic Euler equations when {c2s = 1/3,} which allows for a reduction to a well-known result of Christodoulou.

Effects of electrostatic interactions on ligand dissociation kinetics

NASA Astrophysics Data System (ADS)

Erbaş, Aykut; de la Cruz, Monica Olvera; Marko, John F.

2018-02-01

We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics simulations are suggested by single-molecule studies of protein-DNA interactions. We consider univalent salt concentrations spanning roughly a 1000-fold range, together with various concentrations of excess ligands in solution. To reveal the ionic effects on unbinding kinetics of spontaneous and facilitated dissociation mechanisms, we treat electrostatic interactions both at a Debye-Hückel (DH) (or implicit ions, i.e., use of an electrostatic potential with a prescribed decay length) level and by the more precise approach of considering all ionic species explicitly in the simulations. We find that the DH approach systematically overestimates unbinding rates, relative to the calculations where all ion pairs are present explicitly in solution, although many aspects of the two types of calculation are qualitatively similar. For facilitated dissociation (FD) (acceleration of unbinding by free ligands in solution) explicit-ion simulations lead to unbinding at lower free-ligand concentrations. Our simulations predict a variety of FD regimes as a function of free-ligand and ion concentrations; a particularly interesting regime is at intermediate concentrations of ligands where nonelectrostatic binding strength controls FD. We conclude that explicit-ion electrostatic modeling is an essential component to quantitatively tackle problems in molecular ligand dissociation, including nucleic-acid-binding proteins.

An efficient, explicit finite-rate algorithm to compute flows in chemical nonequilibrium

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

An explicit finite-rate code was developed to compute hypersonic viscous chemically reacting flows about three-dimensional bodies. Equations describing the finite-rate chemical reactions were fully coupled to the gas dynamic equations using a new coupling technique. The new technique maintains stability in the explicit finite-rate formulation while permitting relatively large global time steps.

A Wave Diagnostics in Geophysics: Algorithmic Extraction of Atmosphere Disturbance Modes

NASA Astrophysics Data System (ADS)

Leble, S.; Vereshchagin, S.

2018-04-01

The problem of diagnostics in geophysics is discussed and a proposal based on dynamic projecting operators technique is formulated. The general exposition is demonstrated by an example of symbolic algorithm for the wave and entropy modes in the exponentially stratified atmosphere. The novel technique is developed as a discrete version for the evolution operator and the corresponding projectors via discrete Fourier transformation. Its explicit realization for directed modes in exponential one-dimensional atmosphere is presented via the correspondent projection operators in its discrete version in terms of matrices with a prescribed action on arrays formed from observation tables. A simulation based on opposite directed (upward and downward) wave train solution is performed and the modes' extraction from a mixture is illustrated.

The Time Course of Explicit and Implicit Categorization

PubMed Central

Zakrzewski, Alexandria C.; Herberger, Eric; Boomer, Joseph; Roeder, Jessica; Ashby, F. Gregory; Church, Barbara A.

2015-01-01

Contemporary theory in cognitive neuroscience distinguishes, among the processes and utilities that serve categorization, explicit and implicit systems of category learning that learn, respectively, category rules by active hypothesis testing or adaptive behaviors by association and reinforcement. Little is known about the time course of categorization within these systems. Accordingly, the present experiments contrasted tasks that fostered explicit categorization (because they had a one-dimensional, rule-based solution) or implicit categorization (because they had a two-dimensional, information-integration solution). In Experiment 1, participants learned categories under unspeeded or speeded conditions. In Experiment 2, they applied previously trained category knowledge under unspeeded or speeded conditions. Speeded conditions selectively impaired implicit category learning and implicit mature categorization. These results illuminate the processing dynamics of explicit/implicit categorization. PMID:26025556

Markov chain Monte Carlo techniques and spatial-temporal modelling for medical EIT.

PubMed

West, Robert M; Aykroyd, Robert G; Meng, Sha; Williams, Richard A

2004-02-01

Many imaging problems such as imaging with electrical impedance tomography (EIT) can be shown to be inverse problems: that is either there is no unique solution or the solution does not depend continuously on the data. As a consequence solution of inverse problems based on measured data alone is unstable, particularly if the mapping between the solution distribution and the measurements is also nonlinear as in EIT. To deliver a practical stable solution, it is necessary to make considerable use of prior information or regularization techniques. The role of a Bayesian approach is therefore of fundamental importance, especially when coupled with Markov chain Monte Carlo (MCMC) sampling to provide information about solution behaviour. Spatial smoothing is a commonly used approach to regularization. In the human thorax EIT example considered here nonlinearity increases the difficulty of imaging, using only boundary data, leading to reconstructions which are often rather too smooth. In particular, in medical imaging the resistivity distribution usually contains substantial jumps at the boundaries of different anatomical regions. With spatial smoothing these boundaries can be masked by blurring. This paper focuses on the medical application of EIT to monitor lung and cardiac function and uses explicit geometric information regarding anatomical structure and incorporates temporal correlation. Some simple properties are assumed known, or at least reliably estimated from separate studies, whereas others are estimated from the voltage measurements. This structural formulation will also allow direct estimation of clinically important quantities, such as ejection fraction and residual capacity, along with assessment of precision.

Ionospheric-thermospheric UV tomography: 3. A multisensor technique for creating full-orbit reconstructions of atmospheric UV emission

NASA Astrophysics Data System (ADS)

Hei, Matthew A.; Budzien, Scott A.; Dymond, Kenneth F.; Nicholas, Andrew C.; Paxton, Larry J.; Schaefer, Robert K.; Groves, Keith M.

2017-07-01

We present the Volume Emission Rate Tomography (VERT) technique for inverting satellite-based, multisensor limb and nadir measurements of atmospheric ultraviolet emission to create whole-orbit reconstructions of atmospheric volume emission rate. The VERT approach is more general than previous ionospheric tomography methods because it can reconstruct the volume emission rate field irrespective of the particular excitation mechanisms (e.g., radiative recombination, photoelectron impact excitation, and energetic particle precipitation in auroras); physical models are then applied to interpret the airglow. The technique was developed and tested using data from the Special Sensor Ultraviolet Limb Imager and Special Sensor Ultraviolet Spectrographic Imager instruments aboard the Defense Meteorological Satellite Program F-18 spacecraft and planned for use with upcoming remote sensing missions. The technique incorporates several features to optimize the tomographic solutions, such as the use of a nonnegative algorithm (Richardson-Lucy, RL) that explicitly accounts for the Poisson statistics inherent in optical measurements, capability to include extinction effects due to resonant scattering and absorption of the photons from the lines of sight, a pseudodiffusion-based regularization scheme implemented between iterations of the RL code to produce smoother solutions, and the capability to estimate error bars on the solutions. Tests using simulated atmospheric emissions verify that the technique performs well in a variety of situations, including daytime, nighttime, and even in the challenging terminator regions. Lastly, we consider ionospheric nightglow and validate reconstructions of the nighttime electron density against Advanced Research Project Agency (ARPA) Long-range Tracking and Identification Radar (ALTAIR) incoherent scatter radar data.

Explicit filtering in large eddy simulation using a discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Brazell, Matthew J.

The discontinuous Galerkin (DG) method is a formulation of the finite element method (FEM). DG provides the ability for a high order of accuracy in complex geometries, and allows for highly efficient parallelization algorithms. These attributes make the DG method attractive for solving the Navier-Stokes equations for large eddy simulation (LES). The main goal of this work is to investigate the feasibility of adopting an explicit filter in the numerical solution of the Navier-Stokes equations with DG. Explicit filtering has been shown to increase the numerical stability of under-resolved simulations and is needed for LES with dynamic sub-grid scale (SGS) models. The explicit filter takes advantage of DG's framework where the solution is approximated using a polyno- mial basis where the higher modes of the solution correspond to a higher order polynomial basis. By removing high order modes, the filtered solution contains low order frequency content much like an explicit low pass filter. The explicit filter implementation is tested on a simple 1-D solver with an initial condi- tion that has some similarity to turbulent flows. The explicit filter does restrict the resolution as well as remove accumulated energy in the higher modes from aliasing. However, the ex- plicit filter is unable to remove numerical errors causing numerical dissipation. A second test case solves the 3-D Navier-Stokes equations of the Taylor-Green vortex flow (TGV). The TGV is useful for SGS model testing because it is initially laminar and transitions into a fully turbulent flow. The SGS models investigated include the constant coefficient Smagorinsky model, dynamic Smagorinsky model, and dynamic Heinz model. The constant coefficient Smagorinsky model is over dissipative, this is generally not desirable however it does add stability. The dynamic Smagorinsky model generally performs better, especially during the laminar-turbulent transition region as expected. The dynamic Heinz model which is based on an improved model, handles the laminar-turbulent transition region well while also showing additional robustness.

Sleep Increases Explicit Solutions and Reduces Intuitive Judgments of Semantic Coherence

ERIC Educational Resources Information Center

Zander, Thea; Volz, Kirsten G.; Born, Jan; Diekelmann, Susanne

2017-01-01

Sleep fosters the generation of explicit knowledge. Whether sleep also benefits implicit intuitive decisions about underlying patterns is unclear. We examined sleep's role in explicit and intuitive semantic coherence judgments. Participants encoded sets of three words and after a sleep or wake period were required to judge the potential…

On the continuum limit for a semidiscrete Hirota equation

PubMed Central

Pickering, Andrew; Zhao, Hai-qiong

2016-01-01

In this paper, we propose a new semidiscrete Hirota equation which yields the Hirota equation in the continuum limit. We focus on the topic of how the discrete space step δ affects the simulation for the soliton solution to the Hirota equation. The Darboux transformation and explicit solution for the semidiscrete Hirota equation are constructed. We show that the continuum limit for the semidiscrete Hirota equation, including the Lax pair, the Darboux transformation and the explicit solution, yields the corresponding results for the Hirota equation as δ→0. PMID:27956884

Comments regarding two upwind methods for solving two-dimensional external flows using unstructured grids

NASA Technical Reports Server (NTRS)

Kleb, W. L.

1994-01-01

Steady flow over the leading portion of a multicomponent airfoil section is studied using computational fluid dynamics (CFD) employing an unstructured grid. To simplify the problem, only the inviscid terms are retained from the Reynolds-averaged Navier-Stokes equations - leaving the Euler equations. The algorithm is derived using the finite-volume approach, incorporating explicit time-marching of the unsteady Euler equations to a time-asymptotic, steady-state solution. The inviscid fluxes are obtained through either of two approximate Riemann solvers: Roe's flux difference splitting or van Leer's flux vector splitting. Results are presented which contrast the solutions given by the two flux functions as a function of Mach number and grid resolution. Additional information is presented concerning code verification techniques, flow recirculation regions, convergence histories, and computational resources.

Symmetry Reductions and Group-Invariant Radial Solutions to the n-Dimensional Wave Equation

NASA Astrophysics Data System (ADS)

Feng, Wei; Zhao, Songlin

2018-01-01

In this paper, we derive explicit group-invariant radial solutions to a class of wave equation via symmetry group method. The optimal systems of one-dimensional subalgebras for the corresponding radial wave equation are presented in terms of the known point symmetries. The reductions of the radial wave equation into second-order ordinary differential equations (ODEs) with respect to each symmetry in the optimal systems are shown. Then we solve the corresponding reduced ODEs explicitly in order to write out the group-invariant radial solutions for the wave equation. Finally, several analytical behaviours and smoothness of the resulting solutions are discussed.

Optical solitons, explicit solutions and modulation instability analysis with second-order spatio-temporal dispersion

NASA Astrophysics Data System (ADS)

Inc, Mustafa; Isa Aliyu, Aliyu; Yusuf, Abdullahi; Baleanu, Dumitru

2017-12-01

This paper obtains the dark, bright, dark-bright or combined optical and singular solitons to the nonlinear Schrödinger equation (NLSE) with group velocity dispersion coefficient and second-order spatio-temporal dispersion coefficient, which arises in photonics and waveguide optics and in optical fibers. The integration algorithm is the sine-Gordon equation method (SGEM). Furthermore, the explicit solutions of the equation are derived by considering the power series solutions (PSS) theory and the convergence of the solutions is guaranteed. Lastly, the modulation instability analysis (MI) is studied based on the standard linear-stability analysis and the MI gain spectrum is obtained.

A comparison of three-dimensional nonequilibrium solution algorithms applied to hypersonic flows with stiff chemical source terms

NASA Technical Reports Server (NTRS)

Palmer, Grant; Venkatapathy, Ethiraj

1993-01-01

Three solution algorithms, explicit underrelaxation, point implicit, and lower upper symmetric Gauss-Seidel (LUSGS), are used to compute nonequilibrium flow around the Apollo 4 return capsule at 62 km altitude. By varying the Mach number, the efficiency and robustness of the solution algorithms were tested for different levels of chemical stiffness. The performance of the solution algorithms degraded as the Mach number and stiffness of the flow increased. At Mach 15, 23, and 30, the LUSGS method produces an eight order of magnitude drop in the L2 norm of the energy residual in 1/3 to 1/2 the Cray C-90 computer time as compared to the point implicit and explicit under-relaxation methods. The explicit under-relaxation algorithm experienced convergence difficulties at Mach 23 and above. At Mach 40 the performance of the LUSGS algorithm deteriorates to the point it is out-performed by the point implicit method. The effects of the viscous terms are investigated. Grid dependency questions are explored.

Discrete ordinates solutions of nongray radiative transfer with diffusely reflecting walls

NASA Technical Reports Server (NTRS)

Menart, J. A.; Lee, Haeok S.; Kim, Tae-Kuk

1993-01-01

Nongray gas radiation in a plane parallel slab bounded by gray, diffusely reflecting walls is studied using the discrete ordinates method. The spectral equation of transfer is averaged over a narrow wavenumber interval preserving the spectral correlation effect. The governing equations are derived by considering the history of multiple reflections between two reflecting wails. A closure approximation is applied so that only a finite number of reflections have to be explicitly included. The closure solutions express the physics of the problem to a very high degree and show relatively little error. Numerical solutions are obtained by applying a statistical narrow-band model for gas properties and a discrete ordinates code. The net radiative wail heat fluxes and the radiative source distributions are obtained for different temperature profiles. A zeroth-degree formulation, where no wall reflection is handled explicitly, is sufficient to predict the radiative transfer accurately for most cases considered, when compared with increasingly accurate solutions based on explicitly tracing a larger number of wail reflections without any closure approximation applied.

An Explicit Upwind Algorithm for Solving the Parabolized Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Korte, John J.

1991-01-01

An explicit, upwind algorithm was developed for the direct (noniterative) integration of the 3-D Parabolized Navier-Stokes (PNS) equations in a generalized coordinate system. The new algorithm uses upwind approximations of the numerical fluxes for the pressure and convection terms obtained by combining flux difference splittings (FDS) formed from the solution of an approximate Riemann (RP). The approximate RP is solved using an extension of the method developed by Roe for steady supersonic flow of an ideal gas. Roe's method is extended for use with the 3-D PNS equations expressed in generalized coordinates and to include Vigneron's technique of splitting the streamwise pressure gradient. The difficulty associated with applying Roe's scheme in the subsonic region is overcome. The second-order upwind differencing of the flux derivatives are obtained by adding FDS to either an original forward or backward differencing of the flux derivative. This approach is used to modify an explicit MacCormack differencing scheme into an upwind differencing scheme. The second order upwind flux approximations, applied with flux limiters, provide a method for numerically capturing shocks without the need for additional artificial damping terms which require adjustment by the user. In addition, a cubic equation is derived for determining Vegneron's pressure splitting coefficient using the updated streamwise flux vector. Decoding the streamwise flux vector with the updated value of Vigneron's pressure splitting improves the stability of the scheme. The new algorithm is applied to 2-D and 3-D supersonic and hypersonic laminar flow test cases. Results are presented for the experimental studies of Holden and of Tracy. In addition, a flow field solution is presented for a generic hypersonic aircraft at a Mach number of 24.5 and angle of attack of 1 degree. The computed results compare well to both experimental data and numerical results from other algorithms. Computational times required for the upwind PNS code are approximately equal to an explicit PNS MacCormack's code and existing implicit PNS solvers.

Application of the Hughes-LIU algorithm to the 2-dimensional heat equation

NASA Technical Reports Server (NTRS)

Malkus, D. S.; Reichmann, P. I.; Haftka, R. T.

1982-01-01

An implicit explicit algorithm for the solution of transient problems in structural dynamics is described. The method involved dividing the finite elements into implicit and explicit groups while automatically satisfying the conditions. This algorithm is applied to the solution of the linear, transient, two dimensional heat equation subject to an initial condition derived from the soluton of a steady state problem over an L-shaped region made up of a good conductor and an insulating material. Using the IIT/PRIME computer with virtual memory, a FORTRAN computer program code was developed to make accuracy, stability, and cost comparisons among the fully explicit Euler, the Hughes-Liu, and the fully implicit Crank-Nicholson algorithms. The Hughes-Liu claim that the explicit group governs the stability of the entire region while maintaining the unconditional stability of the implicit group is illustrated.

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

NASA Astrophysics Data System (ADS)

Lin, Yuchun; Baumketner, Andrij; Deng, Shaozhong; Xu, Zhenli; Jacobs, Donald; Cai, Wei

2009-10-01

In this paper, a new solvation model is proposed for simulations of biomolecules in aqueous solutions that combines the strengths of explicit and implicit solvent representations. Solute molecules are placed in a spherical cavity filled with explicit water, thus providing microscopic detail where it is most needed. Solvent outside of the cavity is modeled as a dielectric continuum whose effect on the solute is treated through the reaction field corrections. With this explicit/implicit model, the electrostatic potential represents a solute molecule in an infinite bath of solvent, thus avoiding unphysical interactions between periodic images of the solute commonly used in the lattice-sum explicit solvent simulations. For improved computational efficiency, our model employs an accurate and efficient multiple-image charge method to compute reaction fields together with the fast multipole method for the direct Coulomb interactions. To minimize the surface effects, periodic boundary conditions are employed for nonelectrostatic interactions. The proposed model is applied to study liquid water. The effect of model parameters, which include the size of the cavity, the number of image charges used to compute reaction field, and the thickness of the buffer layer, is investigated in comparison with the particle-mesh Ewald simulations as a reference. An optimal set of parameters is obtained that allows for a faithful representation of many structural, dielectric, and dynamic properties of the simulated water, while maintaining manageable computational cost. With controlled and adjustable accuracy of the multiple-image charge representation of the reaction field, it is concluded that the employed model achieves convergence with only one image charge in the case of pure water. Future applications to pKa calculations, conformational sampling of solvated biomolecules and electrolyte solutions are briefly discussed.

Pilot-optimal augmentation synthesis

NASA Technical Reports Server (NTRS)

Schmidt, D. K.

1978-01-01

An augmentation synthesis method usable in the absence of quantitative handling qualities specifications, and yet explicitly including design objectives based on pilot-rating concepts, is presented. The algorithm involves the unique approach of simultaneously solving for the stability augmentation system (SAS) gains, pilot equalization and pilot rating prediction via optimal control techniques. Simultaneous solution is required in this case since the pilot model (gains, etc.) depends upon the augmented plant dynamics, and the augmentation is obviously not a priori known. Another special feature is the use of the pilot's objective function (from which the pilot model evolves) to design the SAS.

Clock synchronization by accelerated observers - Metric construction for arbitrary congruences of world lines

NASA Technical Reports Server (NTRS)

Henriksen, R. N.; Nelson, L. A.

1985-01-01

Clock synchronization in an arbitrarily accelerated observer congruence is considered. A general solution is obtained that maintains the isotropy and coordinate independence of the one-way speed of light. Attention is also given to various particular cases including, rotating disk congruence or ring congruence. An explicit, congruence-based spacetime metric is constructed according to Einstein's clock synchronization procedure and the equation for the geodesics of the space-time was derived using Hamilton-Jacobi method. The application of interferometric techniques (absolute phase radio interferometry, VLBI) to the detection of the 'global Sagnac effect' is also discussed.

Explicit solutions for exit-only radioactive decay chains

NASA Astrophysics Data System (ADS)

Yuan, Ding; Kernan, Warnick

2007-05-01

In this study, we extended Bateman's [Proc. Cambridge Philos. Soc. 15, 423 (1910)] original work for solving radioactive decay chains and explicitly derived analytic solutions for generic exit-only radioactive decay problems under given initial conditions. Instead of using the conventional Laplace transform for solving Bateman's equations, we used a much simpler algebraic approach. Finally, we discuss methods of breaking down certain classes of large decay chains into collections of simpler chains for easy handling.

A hierarchy of generalized Jaulent-Miodek equations and their explicit solutions

NASA Astrophysics Data System (ADS)

Geng, Xianguo; Guan, Liang; Xue, Bo

A hierarchy of generalized Jaulent-Miodek (JM) equations related to a new spectral problem with energy-dependent potentials is proposed. Depending on the Lax matrix and elliptic variables, the generalized JM hierarchy is decomposed into two systems of solvable ordinary differential equations. Explicit theta function representations of the meromorphic function and the Baker-Akhiezer function are constructed, the solutions of the hierarchy are obtained based on the theory of algebraic curves.

Integrable aspects and rogue wave solution of Sasa-Satsuma equation with variable coefficients in the inhomogeneous fiber

NASA Astrophysics Data System (ADS)

Zhang, Yu-Ping; Yu, Lan; Wei, Guang-Mei

2018-02-01

Under investigation with symbolic computation in this paper, is a variable-coefficient Sasa-Satsuma equation (SSE) which can describe the ultra short pulses in optical fiber communications and propagation of deep ocean waves. By virtue of the extended Ablowitz-Kaup-Newell-Segur system, Lax pair for the model is directly constructed. Based on the obtained Lax pair, an auto-Bäcklund transformation is provided, then the explicit one-soliton solution is obtained. Meanwhile, an infinite number of conservation laws in explicit recursion forms are derived to indicate its integrability in the Liouville sense. Furthermore, exact explicit rogue wave (RW) solution is presented by use of a Darboux transformation. In addition to the double-peak structure and an analog of the Peregrine soliton, the RW can exhibit graphically an intriguing twisted rogue-wave (TRW) pair that involve four well-defined zero-amplitude points.

Dynamics of the Smooth Positons of the Wadati-Konno-Ichikawa Equation

NASA Astrophysics Data System (ADS)

Wang, Gai-Hua; Zhang, Yong-Shuai; He, Jing-Song

2018-03-01

We discuss a modified Wadati-Konno-Ichikawa (mWKI) equation, which is equivalent to the WKI equation by a hodograph transformation. The explicit formula of degenerated solution of mWKI equation is provided by using degenerate Darboux transformation with respect to the eigenvalues, which yields two kinds of smooth solutions possessing the vanishing and nonvanishing boundary conditions respectively. In particular, a method for the decomposition of modulus square is operated to the positon solution, and the approximate orbits before and after collision of positon solutions are displayed explicitly. Supported by the National Natural Science Foundation of China under Grant No. 11671219, the K. C. Wong Magna Fund in Ningbo University

Exact and explicit optimal solutions for trajectory planning and control of single-link flexible-joint manipulators

NASA Technical Reports Server (NTRS)

Chen, Guanrong

1991-01-01

An optimal trajectory planning problem for a single-link, flexible joint manipulator is studied. A global feedback-linearization is first applied to formulate the nonlinear inequality-constrained optimization problem in a suitable way. Then, an exact and explicit structural formula for the optimal solution of the problem is derived and the solution is shown to be unique. It turns out that the optimal trajectory planning and control can be done off-line, so that the proposed method is applicable to both theoretical analysis and real time tele-robotics control engineering.

Elementary functions in thermodynamic Bethe ansatz

NASA Astrophysics Data System (ADS)

Suzuki, J.

2015-05-01

Some years ago, Fendley found an explicit solution to the thermodynamic Bethe ansatz (TBA) equation for an N=2 supersymmetric theory in 2D with a specific F-term. Motivated by this, we seek explicit solutions for other super-potential cases utilizing the idea from the ODE/IM correspondence. We find that the TBA equations, corresponding to a wider class of super-potentials, admit solutions in terms of elementary functions such as modified Bessel functions and confluent hyper-geometric series. Based on talks given at ‘Infinite Analysis 2014’ (Tokyo, 2014) and at ‘Integrable lattice models and quantum field theories’ (Bad Honnef, 2014).

High order volume-preserving algorithms for relativistic charged particles in general electromagnetic fields

NASA Astrophysics Data System (ADS)

He, Yang; Sun, Yajuan; Zhang, Ruili; Wang, Yulei; Liu, Jian; Qin, Hong

2016-09-01

We construct high order symmetric volume-preserving methods for the relativistic dynamics of a charged particle by the splitting technique with processing. By expanding the phase space to include the time t, we give a more general construction of volume-preserving methods that can be applied to systems with time-dependent electromagnetic fields. The newly derived methods provide numerical solutions with good accuracy and conservative properties over long time of simulation. Furthermore, because of the use of an accuracy-enhancing processing technique, the explicit methods obtain high-order accuracy and are more efficient than the methods derived from standard compositions. The results are verified by the numerical experiments. Linear stability analysis of the methods shows that the high order processed method allows larger time step size in numerical integrations.

Human motion planning based on recursive dynamics and optimal control techniques

NASA Technical Reports Server (NTRS)

Lo, Janzen; Huang, Gang; Metaxas, Dimitris

2002-01-01

This paper presents an efficient optimal control and recursive dynamics-based computer animation system for simulating and controlling the motion of articulated figures. A quasi-Newton nonlinear programming technique (super-linear convergence) is implemented to solve minimum torque-based human motion-planning problems. The explicit analytical gradients needed in the dynamics are derived using a matrix exponential formulation and Lie algebra. Cubic spline functions are used to make the search space for an optimal solution finite. Based on our formulations, our method is well conditioned and robust, in addition to being computationally efficient. To better illustrate the efficiency of our method, we present results of natural looking and physically correct human motions for a variety of human motion tasks involving open and closed loop kinematic chains.

Least-squares model-based halftoning

NASA Astrophysics Data System (ADS)

Pappas, Thrasyvoulos N.; Neuhoff, David L.

1992-08-01

A least-squares model-based approach to digital halftoning is proposed. It exploits both a printer model and a model for visual perception. It attempts to produce an 'optimal' halftoned reproduction, by minimizing the squared error between the response of the cascade of the printer and visual models to the binary image and the response of the visual model to the original gray-scale image. Conventional methods, such as clustered ordered dither, use the properties of the eye only implicitly, and resist printer distortions at the expense of spatial and gray-scale resolution. In previous work we showed that our printer model can be used to modify error diffusion to account for printer distortions. The modified error diffusion algorithm has better spatial and gray-scale resolution than conventional techniques, but produces some well known artifacts and asymmetries because it does not make use of an explicit eye model. Least-squares model-based halftoning uses explicit eye models and relies on printer models that predict distortions and exploit them to increase, rather than decrease, both spatial and gray-scale resolution. We have shown that the one-dimensional least-squares problem, in which each row or column of the image is halftoned independently, can be implemented with the Viterbi's algorithm. Unfortunately, no closed form solution can be found in two dimensions. The two-dimensional least squares solution is obtained by iterative techniques. Experiments show that least-squares model-based halftoning produces more gray levels and better spatial resolution than conventional techniques. We also show that the least- squares approach eliminates the problems associated with error diffusion. Model-based halftoning can be especially useful in transmission of high quality documents using high fidelity gray-scale image encoders. As we have shown, in such cases halftoning can be performed at the receiver, just before printing. Apart from coding efficiency, this approach permits the halftoner to be tuned to the individual printer, whose characteristics may vary considerably from those of other printers, for example, write-black vs. write-white laser printers.

An explicit analytical solution for sound propagation in a three-dimensional penetrable wedge with small apex angle.

PubMed

Petrov, Pavel S; Sturm, Frédéric

2016-03-01

A problem of sound propagation in a shallow-water waveguide with a weakly sloping penetrable bottom is considered. The adiabatic mode parabolic equations are used to approximate the solution of the three-dimensional (3D) Helmholtz equation by modal decomposition of the acoustic pressure field. The mode amplitudes satisfy parabolic equations that admit analytical solutions in the special case of the 3D wedge. Using the analytical formula for modal amplitudes, an explicit and remarkably simple expression for the acoustic pressure in the wedge is obtained. The proposed solution is validated by the comparison with a solution of the 3D penetrable wedge problem obtained using a fully 3D parabolic equation that includes a leading-order cross term correction.

Comparison between two meshless methods based on collocation technique for the numerical solution of four-species tumor growth model

NASA Astrophysics Data System (ADS)

Dehghan, Mehdi; Mohammadi, Vahid

2017-03-01

As is said in [27], the tumor-growth model is the incorporation of nutrient within the mixture as opposed to being modeled with an auxiliary reaction-diffusion equation. The formulation involves systems of highly nonlinear partial differential equations of surface effects through diffuse-interface models [27]. Simulations of this practical model using numerical methods can be applied for evaluating it. The present paper investigates the solution of the tumor growth model with meshless techniques. Meshless methods are applied based on the collocation technique which employ multiquadrics (MQ) radial basis function (RBFs) and generalized moving least squares (GMLS) procedures. The main advantages of these choices come back to the natural behavior of meshless approaches. As well as, a method based on meshless approach can be applied easily for finding the solution of partial differential equations in high-dimension using any distributions of points on regular and irregular domains. The present paper involves a time-dependent system of partial differential equations that describes four-species tumor growth model. To overcome the time variable, two procedures will be used. One of them is a semi-implicit finite difference method based on Crank-Nicolson scheme and another one is based on explicit Runge-Kutta time integration. The first case gives a linear system of algebraic equations which will be solved at each time-step. The second case will be efficient but conditionally stable. The obtained numerical results are reported to confirm the ability of these techniques for solving the two and three-dimensional tumor-growth equations.

Experience in using a numerical scheme with artificial viscosity at solving the Riemann problem for a multi-fluid model of multiphase flow

NASA Astrophysics Data System (ADS)

Bulovich, S. V.; Smirnov, E. M.

2018-05-01

The paper covers application of the artificial viscosity technique to numerical simulation of unsteady one-dimensional multiphase compressible flows on the base of the multi-fluid approach. The system of the governing equations is written under assumption of the pressure equilibrium between the "fluids" (phases). No interfacial exchange is taken into account. A model for evaluation of the artificial viscosity coefficient that (i) assumes identity of this coefficient for all interpenetrating phases and (ii) uses the multiphase-mixture Wood equation for evaluation of a scale speed of sound has been suggested. Performance of the artificial viscosity technique has been evaluated via numerical solution of a model problem of pressure discontinuity breakdown in a three-fluid medium. It has been shown that a relatively simple numerical scheme, explicit and first-order, combined with the suggested artificial viscosity model, predicts a physically correct behavior of the moving shock and expansion waves, and a subsequent refinement of the computational grid results in a monotonic approaching to an asymptotic time-dependent solution, without non-physical oscillations.

Evaluating lightning hazards to building environments using explicit numerical solutions of Maxwell's equations

NASA Astrophysics Data System (ADS)

Collier, Richard S.; McKenna, Paul M.; Perala, Rodney A.

1991-08-01

The objective here is to describe the lightning hazards to buildings and their internal environments using advanced formulations of Maxwell's Equations. The method described is the Three Dimensional Finite Difference Time Domain Solution. It can be used to solve for the lightning interaction with such structures in three dimensions with the inclusion of a considerable amount of detail. Special techniques were developed for including wire, plumbing, and rebar into the model. Some buildings have provisions for lightning protection in the form of air terminals connected to a ground counterpoise system. It is shown that fields and currents within these structures can be significantly high during a lightning strike. Time lapse video presentations were made showing the electric and magnetic field distributions on selected cross sections of the buildings during a simulated lightning strike.

Evaluating lightning hazards to building environments using explicit numerical solutions of Maxwell's equations

NASA Technical Reports Server (NTRS)

Collier, Richard S.; Mckenna, Paul M.; Perala, Rodney A.

1991-01-01

The objective here is to describe the lightning hazards to buildings and their internal environments using advanced formulations of Maxwell's Equations. The method described is the Three Dimensional Finite Difference Time Domain Solution. It can be used to solve for the lightning interaction with such structures in three dimensions with the inclusion of a considerable amount of detail. Special techniques were developed for including wire, plumbing, and rebar into the model. Some buildings have provisions for lightning protection in the form of air terminals connected to a ground counterpoise system. It is shown that fields and currents within these structures can be significantly high during a lightning strike. Time lapse video presentations were made showing the electric and magnetic field distributions on selected cross sections of the buildings during a simulated lightning strike.

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.

Explicit continuous charge-based compact model for long channel heavily doped surrounding-gate MOSFETs incorporating interface traps and quantum effects

NASA Astrophysics Data System (ADS)

Hamzah, Afiq; Hamid, Fatimah A.; Ismail, Razali

2016-12-01

An explicit solution for long-channel surrounding-gate (SRG) MOSFETs is presented from intrinsic to heavily doped body including the effects of interface traps and fixed oxide charges. The solution is based on the core SRGMOSFETs model of the Unified Charge Control Model (UCCM) for heavily doped conditions. The UCCM model of highly doped SRGMOSFETs is derived to obtain the exact equivalent expression as in the undoped case. Taking advantage of the undoped explicit charge-based expression, the asymptotic limits for below threshold and above threshold have been redefined to include the effect of trap states for heavily doped cases. After solving the asymptotic limits, an explicit mobile charge expression is obtained which includes the trap state effects. The explicit mobile charge model shows very good agreement with respect to numerical simulation over practical terminal voltages, doping concentration, geometry effects, and trap state effects due to the fixed oxide charges and interface traps. Then, the drain current is obtained using the Pao-Sah's dual integral, which is expressed as a function of inversion charge densities at the source/drain ends. The drain current agreed well with the implicit solution and numerical simulation for all regions of operation without employing any empirical parameters. A comparison with previous explicit models has been conducted to verify the competency of the proposed model with the doping concentration of 1× {10}19 {{cm}}-3, as the proposed model has better advantages in terms of its simplicity and accuracy at a higher doping concentration.

Solitons in two attractive semiconductor nanowires

NASA Astrophysics Data System (ADS)

Vroumsia, David; Mibaile, Justin; Gambo, Betchewe; Doka, Yamigno Serge; Kofane, Timoleon Crepin

2018-02-01

In this paper, by using two semiconductor nanowires attracted to each other by means of Lorentz force, we construct through similarity transformations, explicit solutions to the coupled nonlinear Schrodinger equations (CNSE) with potentials as a function of time and spatial coordinates. We find explicit solutions of electrons and holes such as periodic, bright and dark solitons. We also study the instability of the modulation (MI) of (CNSE) and note that the velocity of the electrons influences the gain MI spectrum.

A numerical scheme based on radial basis function finite difference (RBF-FD) technique for solving the high-dimensional nonlinear Schrödinger equations using an explicit time discretization: Runge-Kutta method

NASA Astrophysics Data System (ADS)

Dehghan, Mehdi; Mohammadi, Vahid

2017-08-01

In this research, we investigate the numerical solution of nonlinear Schrödinger equations in two and three dimensions. The numerical meshless method which will be used here is RBF-FD technique. The main advantage of this method is the approximation of the required derivatives based on finite difference technique at each local-support domain as Ωi. At each Ωi, we require to solve a small linear system of algebraic equations with a conditionally positive definite matrix of order 1 (interpolation matrix). This scheme is efficient and its computational cost is same as the moving least squares (MLS) approximation. A challengeable issue is choosing suitable shape parameter for interpolation matrix in this way. In order to overcome this matter, an algorithm which was established by Sarra (2012), will be applied. This algorithm computes the condition number of the local interpolation matrix using the singular value decomposition (SVD) for obtaining the smallest and largest singular values of that matrix. Moreover, an explicit method based on Runge-Kutta formula of fourth-order accuracy will be applied for approximating the time variable. It also decreases the computational costs at each time step since we will not solve a nonlinear system. On the other hand, to compare RBF-FD method with another meshless technique, the moving kriging least squares (MKLS) approximation is considered for the studied model. Our results demonstrate the ability of the present approach for solving the applicable model which is investigated in the current research work.

A solution-adaptive hybrid-grid method for the unsteady analysis of turbomachinery

NASA Technical Reports Server (NTRS)

Mathur, Sanjay R.; Madavan, Nateri K.; Rajagopalan, R. G.

1993-01-01

A solution-adaptive method for the time-accurate analysis of two-dimensional flows in turbomachinery is described. The method employs a hybrid structured-unstructured zonal grid topology in conjunction with appropriate modeling equations and solution techniques in each zone. The viscous flow region in the immediate vicinity of the airfoils is resolved on structured O-type grids while the rest of the domain is discretized using an unstructured mesh of triangular cells. Implicit, third-order accurate, upwind solutions of the Navier-Stokes equations are obtained in the inner regions. In the outer regions, the Euler equations are solved using an explicit upwind scheme that incorporates a second-order reconstruction procedure. An efficient and robust grid adaptation strategy, including both grid refinement and coarsening capabilities, is developed for the unstructured grid regions. Grid adaptation is also employed to facilitate information transfer at the interfaces between unstructured grids in relative motion. Results for grid adaptation to various features pertinent to turbomachinery flows are presented. Good comparisons between the present results and experimental measurements and earlier structured-grid results are obtained.

User Manual for Beta Version of TURBO-GRD: A Software System for Interactive Two-Dimensional Boundary/ Field Grid Generation, Modification, and Refinement

NASA Technical Reports Server (NTRS)

Choo, Yung K.; Slater, John W.; Henderson, Todd L.; Bidwell, Colin S.; Braun, Donald C.; Chung, Joongkee

1998-01-01

TURBO-GRD is a software system for interactive two-dimensional boundary/field grid generation. modification, and refinement. Its features allow users to explicitly control grid quality locally and globally. The grid control can be achieved interactively by using control points that the user picks and moves on the workstation monitor or by direct stretching and refining. The techniques used in the code are the control point form of algebraic grid generation, a damped cubic spline for edge meshing and parametric mapping between physical and computational domains. It also performs elliptic grid smoothing and free-form boundary control for boundary geometry manipulation. Internal block boundaries are constructed and shaped by using Bezier curve. Because TURBO-GRD is a highly interactive code, users can read in an initial solution, display its solution contour in the background of the grid and control net, and exercise grid modification using the solution contour as a guide. This process can be called an interactive solution-adaptive grid generation.

Comparison of Nonequilibrium Solution Algorithms Applied to Chemically Stiff Hypersonic Flows

NASA Technical Reports Server (NTRS)

Palmer, Grant; Venkatapathy, Ethiraj

1995-01-01

Three solution algorithms, explicit under-relaxation, point implicit, and lower-upper symmetric Gauss-Seidel, are used to compute nonequilibrium flow around the Apollo 4 return capsule at the 62-km altitude point in its descent trajectory. By varying the Mach number, the efficiency and robustness of the solution algorithms were tested for different levels of chemical stiffness.The performance of the solution algorithms degraded as the Mach number and stiffness of the flow increased. At Mach 15 and 30, the lower-upper symmetric Gauss-Seidel method produces an eight order of magnitude drop in the energy residual in one-third to one-half the Cray C-90 computer time as compared to the point implicit and explicit under-relaxation methods. The explicit under-relaxation algorithm experienced convergence difficulties at Mach 30 and above. At Mach 40 the performance of the lower-upper symmetric Gauss-Seidel algorithm deteriorates to the point that it is out performed by the point implicit method. The effects of the viscous terms are investigated. Grid dependency questions are explored.

Explicit parametric solutions of lattice structures with proper generalized decomposition (PGD) - Applications to the design of 3D-printed architectured materials

NASA Astrophysics Data System (ADS)

Sibileau, Alberto; Auricchio, Ferdinando; Morganti, Simone; Díez, Pedro

2018-01-01

Architectured materials (or metamaterials) are constituted by a unit-cell with a complex structural design repeated periodically forming a bulk material with emergent mechanical properties. One may obtain specific macro-scale (or bulk) properties in the resulting architectured material by properly designing the unit-cell. Typically, this is stated as an optimal design problem in which the parameters describing the shape and mechanical properties of the unit-cell are selected in order to produce the desired bulk characteristics. This is especially pertinent due to the ease manufacturing of these complex structures with 3D printers. The proper generalized decomposition provides explicit parametic solutions of parametric PDEs. Here, the same ideas are used to obtain parametric solutions of the algebraic equations arising from lattice structural models. Once the explicit parametric solution is available, the optimal design problem is a simple post-process. The same strategy is applied in the numerical illustrations, first to a unit-cell (and then homogenized with periodicity conditions), and in a second phase to the complete structure of a lattice material specimen.

General Relativistic Theory of the VLBI Time Delay in the Gravitational Field of Moving Bodies

NASA Technical Reports Server (NTRS)

Kopeikin, Sergei

2003-01-01

The general relativistic theory of the gravitational VLBI experiment conducted on September 8, 2002 by Fomalont and Kopeikin is explained. Equations of radio waves (light) propagating from the quasar to the observer are integrated in the time-dependent gravitational field of the solar system by making use of either retarded or advanced solutions of the Einstein field equations. This mathematical technique separates explicitly the effects associated with the propagation of gravity from those associated with light in the integral expression for the relativistic VLBI time delay of light. We prove that the relativistic correction to the Shapiro time delay, discovered by Kopeikin (ApJ, 556, L1, 2001), changes sign if one retains direction of the light propagation but replaces the retarded for the advanced solution of the Einstein equations. Hence, this correction is associated with the propagation of gravity. The VLBI observation measured its speed, and that the retarded solution is the correct one.

An approximate method for calculating three-dimensional inviscid hypersonic flow fields

NASA Technical Reports Server (NTRS)

Riley, Christopher J.; Dejarnette, Fred R.

1990-01-01

An approximate solution technique was developed for 3-D inviscid, hypersonic flows. The method employs Maslen's explicit pressure equation in addition to the assumption of approximate stream surfaces in the shock layer. This approximation represents a simplification to Maslen's asymmetric method. The present method presents a tractable procedure for computing the inviscid flow over 3-D surfaces at angle of attack. The solution procedure involves iteratively changing the shock shape in the subsonic-transonic region until the correct body shape is obtained. Beyond this region, the shock surface is determined using a marching procedure. Results are presented for a spherically blunted cone, paraboloid, and elliptic cone at angle of attack. The calculated surface pressures are compared with experimental data and finite difference solutions of the Euler equations. Shock shapes and profiles of pressure are also examined. Comparisons indicate the method adequately predicts shock layer properties on blunt bodies in hypersonic flow. The speed of the calculations makes the procedure attractive for engineering design applications.

A time dependent difference theory for sound propagation in ducts with flow. [characteristic of inlet and exhaust ducts of turbofan engines

NASA Technical Reports Server (NTRS)

Baumeister, K. J.

1979-01-01

A time dependent numerical solution of the linearized continuity and momentum equation was developed for sound propagation in a two dimensional straight hard or soft wall duct with a sheared mean flow. The time dependent governing acoustic difference equations and boundary conditions were developed along with a numerical determination of the maximum stable time increments. A harmonic noise source radiating into a quiescent duct was analyzed. This explicit iteration method then calculated stepwise in real time to obtain the transient as well as the steady state solution of the acoustic field. Example calculations were presented for sound propagation in hard and soft wall ducts, with no flow and plug flow. Although the problem with sheared flow was formulated and programmed, sample calculations were not examined. The time dependent finite difference analysis was found to be superior to the steady state finite difference and finite element techniques because of shorter solution times and the elimination of large matrix storage requirements.

An efficient numerical method for the solution of the problem of elasticity for 3D-homogeneous elastic medium with cracks and inclusions

NASA Astrophysics Data System (ADS)

Kanaun, S.; Markov, A.

2017-06-01

An efficient numerical method for solution of static problems of elasticity for an infinite homogeneous medium containing inhomogeneities (cracks and inclusions) is developed. Finite number of heterogeneous inclusions and planar parallel cracks of arbitrary shapes is considered. The problem is reduced to a system of surface integral equations for crack opening vectors and volume integral equations for stress tensors inside the inclusions. For the numerical solution of these equations, a class of Gaussian approximating functions is used. The method based on these functions is mesh free. For such functions, the elements of the matrix of the discretized system are combinations of explicit analytical functions and five standard 1D-integrals that can be tabulated. Thus, the numerical integration is excluded from the construction of the matrix of the discretized problem. For regular node grids, the matrix of the discretized system has Toeplitz's properties, and Fast Fourier Transform technique can be used for calculation matrix-vector products of such matrices.

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.

The transfer of category knowledge by macaques (Macaca mulatta) and humans (Homo sapiens).

PubMed

Zakrzewski, Alexandria C; Church, Barbara A; Smith, J David

2018-02-01

Cognitive psychologists distinguish implicit, procedural category learning (stimulus-response associations learned outside declarative cognition) from explicit-declarative category learning (conscious category rules). These systems are dissociated by category learning tasks with either a multidimensional, information-integration (II) solution or a unidimensional, rule-based (RB) solution. In the present experiments, humans and two monkeys learned II and RB category tasks fostering implicit and explicit learning, respectively. Then they received occasional transfer trials-never directly reinforced-drawn from untrained regions of the stimulus space. We hypothesized that implicit-procedural category learning-allied to associative learning-would transfer weakly because it is yoked to the training stimuli. This result was confirmed for humans and monkeys. We hypothesized that explicit category learning-allied to abstract category rules-would transfer robustly. This result was confirmed only for humans. That is, humans displayed explicit category knowledge that transferred flawlessly. Monkeys did not. This result illuminates the distinctive abstractness, stimulus independence, and representational portability of humans' explicit category rules. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Tensor-GMRES method for large sparse systems of nonlinear equations

NASA Technical Reports Server (NTRS)

Feng, Dan; Pulliam, Thomas H.

1994-01-01

This paper introduces a tensor-Krylov method, the tensor-GMRES method, for large sparse systems of nonlinear equations. This method is a coupling of tensor model formation and solution techniques for nonlinear equations with Krylov subspace projection techniques for unsymmetric systems of linear equations. Traditional tensor methods for nonlinear equations are based on a quadratic model of the nonlinear function, a standard linear model augmented by a simple second order term. These methods are shown to be significantly more efficient than standard methods both on nonsingular problems and on problems where the Jacobian matrix at the solution is singular. A major disadvantage of the traditional tensor methods is that the solution of the tensor model requires the factorization of the Jacobian matrix, which may not be suitable for problems where the Jacobian matrix is large and has a 'bad' sparsity structure for an efficient factorization. We overcome this difficulty by forming and solving the tensor model using an extension of a Newton-GMRES scheme. Like traditional tensor methods, we show that the new tensor method has significant computational advantages over the analogous Newton counterpart. Consistent with Krylov subspace based methods, the new tensor method does not depend on the factorization of the Jacobian matrix. As a matter of fact, the Jacobian matrix is never needed explicitly.

General quantitative genetic methods for comparative biology: phylogenies, taxonomies and multi-trait models for continuous and categorical characters.

PubMed

Hadfield, J D; Nakagawa, S

2010-03-01

Although many of the statistical techniques used in comparative biology were originally developed in quantitative genetics, subsequent development of comparative techniques has progressed in relative isolation. Consequently, many of the new and planned developments in comparative analysis already have well-tested solutions in quantitative genetics. In this paper, we take three recent publications that develop phylogenetic meta-analysis, either implicitly or explicitly, and show how they can be considered as quantitative genetic models. We highlight some of the difficulties with the proposed solutions, and demonstrate that standard quantitative genetic theory and software offer solutions. We also show how results from Bayesian quantitative genetics can be used to create efficient Markov chain Monte Carlo algorithms for phylogenetic mixed models, thereby extending their generality to non-Gaussian data. Of particular utility is the development of multinomial models for analysing the evolution of discrete traits, and the development of multi-trait models in which traits can follow different distributions. Meta-analyses often include a nonrandom collection of species for which the full phylogenetic tree has only been partly resolved. Using missing data theory, we show how the presented models can be used to correct for nonrandom sampling and show how taxonomies and phylogenies can be combined to give a flexible framework with which to model dependence.

Rigid supersymmetric backgrounds of 3-dimensional Newton-Cartan supergravity

DOE PAGES

Knodel, Gino; Lisbao, Pedro; Liu, James T.

2016-06-06

Recently, a non-relativistic off-shell formulation of three dimensional Newton-Cartan supergravity was proposed as the c → ∞ limit of three dimensional N = 2 super-gravity [1]. Here in the present paper we study supersymmetric backgrounds within this theory. Using integrability constraints for the non-relativistic Killing spinor equations, we explicitly construct all maximally supersymmetric solutions, which admit four supercharges. In addition to these solutions, there aremore » $$\\frac{1}{2}$$ -BPS solutions with reduced supersymmetry. We give explicit examples of such backgrounds and derive necessary conditions for backgrounds preserving two supercharges. Finally, we address how supersymmetric backgrounds of N = 2 supergravity are connected to the solutions found here in the c → ∞ limit.« less

Implicit versus explicit momentum relaxation time solution for semiconductor nanowires

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

Marin, E. G., E-mail: egmarin@ugr.es; Ruiz, F. G., E-mail: franruiz@ugr.es; Godoy, A., E-mail: agodoy@ugr.es

2015-07-14

We discuss the necessity of the exact implicit Momentum Relaxation Time (MRT) solution of the Boltzmann transport equation in order to achieve reliable carrier mobility results in semiconductor nanowires. Firstly, the implicit solution for a 1D electron gas with a isotropic bandstructure is presented resulting in the formulation of a simple matrix system. Using this solution as a reference, the explicit approach is demonstrated to be inaccurate for the calculation of inelastic anisotropic mechanisms such as polar optical phonons, characteristic of III-V materials. Its validity for elastic and isotropic mechanisms is also evaluated. Finally, the implications of the MRT explicitmore » approach inaccuracies on the total mobility of Si and III-V NWs are studied.« less

Application of the Yoshida-Ruth Techniques to Implicit Integration and Multi-Map Explicit Integration

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

Forest, E.; Bengtsson, J.; Reusch, M.F.

1991-04-01

The full power of Yoshida's technique is exploited to produce an arbitrary order implicit symplectic integrator and multi-map explicit integrator. This implicit integrator uses a characteristic function involving the force term alone. Also we point out the usefulness of the plain Ruth algorithm in computing Taylor series map using the techniques first introduced by Berz in his 'COSY-INFINITY' code.

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

NASA Technical Reports Server (NTRS)

Howlett, J. T.

1985-01-01

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

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

NASA Technical Reports Server (NTRS)

Howlett, J. T.

1985-01-01

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

Explicit solutions of a gravity-induced film flow along a convectively heated vertical wall.

PubMed

Raees, Ammarah; Xu, Hang

2013-01-01

The gravity-driven film flow has been analyzed along a vertical wall subjected to a convective boundary condition. The Boussinesq approximation is applied to simplify the buoyancy term, and similarity transformations are used on the mathematical model of the problem under consideration, to obtain a set of coupled ordinary differential equations. Then the reduced equations are solved explicitly by using homotopy analysis method (HAM). The resulting solutions are investigated for heat transfer effects on velocity and temperature profiles.

Computations of Unsteady Viscous Compressible Flows Using Adaptive Mesh Refinement in Curvilinear Body-fitted Grid Systems

NASA Technical Reports Server (NTRS)

Steinthorsson, E.; Modiano, David; Colella, Phillip

1994-01-01

A methodology for accurate and efficient simulation of unsteady, compressible flows is presented. The cornerstones of the methodology are a special discretization of the Navier-Stokes equations on structured body-fitted grid systems and an efficient solution-adaptive mesh refinement technique for structured grids. The discretization employs an explicit multidimensional upwind scheme for the inviscid fluxes and an implicit treatment of the viscous terms. The mesh refinement technique is based on the AMR algorithm of Berger and Colella. In this approach, cells on each level of refinement are organized into a small number of topologically rectangular blocks, each containing several thousand cells. The small number of blocks leads to small overhead in managing data, while their size and regular topology means that a high degree of optimization can be achieved on computers with vector processors.

Aspect-Oriented Model-Driven Software Product Line Engineering

NASA Astrophysics Data System (ADS)

Groher, Iris; Voelter, Markus

Software product line engineering aims to reduce development time, effort, cost, and complexity by taking advantage of the commonality within a portfolio of similar products. The effectiveness of a software product line approach directly depends on how well feature variability within the portfolio is implemented and managed throughout the development lifecycle, from early analysis through maintenance and evolution. This article presents an approach that facilitates variability implementation, management, and tracing by integrating model-driven and aspect-oriented software development. Features are separated in models and composed of aspect-oriented composition techniques on model level. Model transformations support the transition from problem to solution space models. Aspect-oriented techniques enable the explicit expression and modularization of variability on model, template, and code level. The presented concepts are illustrated with a case study of a home automation system.

Common toads (Bufo arenarum) learn to anticipate and avoid hypertonic saline solutions.

PubMed

Daneri, M Florencia; Papini, Mauricio R; Muzio, Rubén N

2007-11-01

Toads (Bufo arenarum) were exposed to pairings between immersion in a neutral saline solution (i.e., one that caused no significant variation in fluid balance), followed by immersion in a highly hypertonic saline solution (i.e., one that caused water loss). In Experiment 1, solutions were presented in a Pavlovian conditioning arrangement. A group receiving a single neutral-highly hypertonic pairing per day exhibited a greater conditioned increase in heart rate than groups receiving either the same solutions in an explicitly unpaired fashion, or just the neutral solution. Paired toads also showed a greater ability to compensate for water loss across trials than that of the explicitly unpaired group. Using the same reinforcers and a similar apparatus, Experiment 2 demonstrated that toads learn a one-way avoidance response motivated by immersion in the highly hypertonic solution. Cardiac and avoidance conditioning are elements of an adaptive system for confronting aversive situations involving loss of water balance. Copyright 2007 APA.

COMOC: Three dimensional boundary region variant, programmer's manual

NASA Technical Reports Server (NTRS)

Orzechowski, J. A.; Baker, A. J.

1974-01-01

The three-dimensional boundary region variant of the COMOC computer program system solves the partial differential equation system governing certain three-dimensional flows of a viscous, heat conducting, multiple-species, compressible fluid including combustion. The solution is established in physical variables, using a finite element algorithm for the boundary value portion of the problem description in combination with an explicit marching technique for the initial value character. The computational lattice may be arbitrarily nonregular, and boundary condition constraints are readily applied. The theoretical foundation of the algorithm, a detailed description on the construction and operation of the program, and instructions on utilization of the many features of the code are presented.

CTE method and interaction solutions for the Kadomtsev-Petviashvili equation

NASA Astrophysics Data System (ADS)

Ren, Bo

2017-02-01

The consistent tanh expansion method is applied to the Kadomtsev-Petviashvili equation. The interaction solutions among one soliton and other types of solitary waves, such as multiple resonant soliton solutions and cnoidal waves, are explicitly given. Some special concrete interaction solutions are discussed both in analytical and graphical ways.

Separation of crack extension modes in orthotropic delamination models

NASA Technical Reports Server (NTRS)

Beuth, Jack L.

1995-01-01

In the analysis of an interface crack between dissimilar elastic materials, the mode of crack extension is typically not unique, due to oscillatory behavior of near-tip stresses and displacements. This behavior currently limits the applicability of interfacial fracture mechanics as a means to predict composite delamination. The Virtual Crack Closure Technique (VCCT) is a method used to extract mode 1 and mode 2 energy release rates from numerical fracture solutions. The mode of crack extension extracted from an oscillatory solution using the VCCT is not unique due to the dependence of mode on the virtual crack extension length, Delta. In this work, a method is presented for using the VCCT to extract Delta-independent crack extension modes for the case of an interface crack between two in-plane orthotropic materials. The method does not involve altering the analysis to eliminate its oscillatory behavior. Instead, it is argued that physically reasonable, Delta-independent modes of crack extension can be extracted from oscillatory solutions. Knowledge of near-tip fields is used to determine the explicit Delta dependence of energy release rate parameters. Energy release rates are then defined that are separated from the oscillatory dependence on Delta. A modified VCCT using these energy release rate definitions is applied to results from finite element analyses, showing that Delta-independent modes of crack extension result. The modified technique has potential as a consistent method for extracting crack extension modes from numerical solutions. The Delta-independent modes extracted using this technique can also serve as guides for testing the convergence of finite element models. Direct applications of this work include the analysis of planar composite delamination problems, where plies or debonded laminates are modeled as in-plane orthotropic materials.

An implicit scheme with memory reduction technique for steady state solutions of DVBE in all flow regimes

NASA Astrophysics Data System (ADS)

Yang, L. M.; Shu, C.; Yang, W. M.; Wu, J.

2018-04-01

High consumption of memory and computational effort is the major barrier to prevent the widespread use of the discrete velocity method (DVM) in the simulation of flows in all flow regimes. To overcome this drawback, an implicit DVM with a memory reduction technique for solving a steady discrete velocity Boltzmann equation (DVBE) is presented in this work. In the method, the distribution functions in the whole discrete velocity space do not need to be stored, and they are calculated from the macroscopic flow variables. As a result, its memory requirement is in the same order as the conventional Euler/Navier-Stokes solver. In the meantime, it is more efficient than the explicit DVM for the simulation of various flows. To make the method efficient for solving flow problems in all flow regimes, a prediction step is introduced to estimate the local equilibrium state of the DVBE. In the prediction step, the distribution function at the cell interface is calculated by the local solution of DVBE. For the flow simulation, when the cell size is less than the mean free path, the prediction step has almost no effect on the solution. However, when the cell size is much larger than the mean free path, the prediction step dominates the solution so as to provide reasonable results in such a flow regime. In addition, to further improve the computational efficiency of the developed scheme in the continuum flow regime, the implicit technique is also introduced into the prediction step. Numerical results showed that the proposed implicit scheme can provide reasonable results in all flow regimes and increase significantly the computational efficiency in the continuum flow regime as compared with the existing DVM solvers.

Diabatic forcing and initialization with assimilation of cloud and rain water in a forecast model: Methodology

NASA Technical Reports Server (NTRS)

Raymond, William H.; Olson, William S.; Callan, Geary

1990-01-01

The focus of this part of the investigation is to find one or more general modeling techniques that will help reduce the time taken by numerical forecast models to initiate or spin-up precipitation processes and enhance storm intensity. If the conventional data base could explain the atmospheric mesoscale flow in detail, then much of our problem would be eliminated. But the data base is primarily synoptic scale, requiring that a solution must be sought either in nonconventional data, in methods to initialize mesoscale circulations, or in ways of retaining between forecasts the model generated mesoscale dynamics and precipitation fields. All three methods are investigated. The initialization and assimilation of explicit cloud and rainwater quantities computed from conservation equations in a mesoscale regional model are examined. The physical processes include condensation, evaporation, autoconversion, accretion, and the removal of rainwater by fallout. The question of how to initialize the explicit liquid water calculations in numerical models and how to retain information about precipitation processes during the 4-D assimilation cycle are important issues that are addressed. The explicit cloud calculations were purposely kept simple so that different initialization techniques can be easily and economically tested. Precipitation spin-up processes associated with three different types of weather phenomena are examined. Our findings show that diabatic initialization, or diabatic initialization in combination with a new diabatic forcing procedure, work effectively to enhance the spin-up of precipitation in a mesoscale numerical weather prediction forecast. Also, the retention of cloud and rain water during the analysis phase of the 4-D data assimilation procedure is shown to be valuable. Without detailed observations, the vertical placement of the diabatic heating remains a critical problem.

Adaptive steganography

NASA Astrophysics Data System (ADS)

Chandramouli, Rajarathnam; Li, Grace; Memon, Nasir D.

2002-04-01

Steganalysis techniques attempt to differentiate between stego-objects and cover-objects. In recent work we developed an explicit analytic upper bound for the steganographic capacity of LSB based steganographic techniques for a given false probability of detection. In this paper we look at adaptive steganographic techniques. Adaptive steganographic techniques take explicit steps to escape detection. We explore different techniques that can be used to adapt message embedding to the image content or to a known steganalysis technique. We investigate the advantages of adaptive steganography within an analytical framework. We also give experimental results with a state-of-the-art steganalysis technique demonstrating that adaptive embedding results in a significant number of bits embedded without detection.

Double Wronskian Solution and Soliton Properties of the Nonisospectral BKP Equation

NASA Astrophysics Data System (ADS)

Wang, Deng-Shan; Li, Xiang-Gui; Chan, C. K.; Zhou, Jian

2016-03-01

Based on the Wronskian technique and Lax pair, double Wronskian solution of the nonisospectral BKP equation is presented explicitly. The speed and dynamical influence of the one soliton are discussed. Soliton resonances of two soliton are shown by means of density distributions. Soliton properties are also investigated in the inhomogeneous media. Supported by the Research Committee of The Hong Kong Polytechnic University under Grant No. G-YM37, the AMSS-PolyU Joint Research Institute for Engineering and Management Mathematics under Grant No. 1-ZVA8, National Natural Science Foundation of China under Grant Nos. 11271362 and 11375030, Beijing Natural Science Fund Project and Beijing City Board of Education Science and Technology Key Project under Grant No. KZ201511232034, Beijing Natural Science Foundation under Grant No. 1153004, Beijing Nova Program No. Z131109000413029, and Beijing Finance Funds of Natural Science Program for Excellent Talents under Grant No. 2014000026833ZK19

"Make It Explicit!": Improving Collaboration through Increase of Script Coercion

ERIC Educational Resources Information Center

Papadopoulos, P. M.; Demetriadis, S. N.; Weinberger, A.

2013-01-01

This paper investigates the impact of the proposed "Make It Explicit!" technique on students' learning when participating in scripted collaborative activities. The method posits that when asking students to proactively articulate their own positions explicitly, then improved peer interaction is triggered in a subsequent…

Multiple branches of travelling waves for the Gross–Pitaevskii equation

NASA Astrophysics Data System (ADS)

Chiron, David; Scheid, Claire

2018-06-01

Explicit solitary waves are known to exist for the Kadomtsev–Petviashvili-I (KP-I) equation in dimension 2. We first address numerically the question of their Morse index. The results confirm that the lump solitary wave has Morse index one and that the other explicit solutions correspond to excited states. We then turn to the 2D Gross–Pitaevskii (GP) equation, which in some long wave regime converges to the KP-I equation. Numerical simulations have already shown that a branch of travelling waves of GP converges to a ground state of KP-I, expected to be the lump. In this work, we perform numerical simulations showing that other explicit solitary waves solutions to the KP-I equation give rise to new branches of travelling waves of GP corresponding to excited states.

Systemic solutions for multi-benefit water and environmental management.

PubMed

Everard, Mark; McInnes, Robert

2013-09-01

The environmental and financial costs of inputs to, and unintended consequences arising from narrow consideration of outputs from, water and environmental management technologies highlight the need for low-input solutions that optimise outcomes across multiple ecosystem services. Case studies examining the inputs and outputs associated with several ecosystem-based water and environmental management technologies reveal a range from those that differ little from conventional electro-mechanical engineering techniques through methods, such as integrated constructed wetlands (ICWs), designed explicitly as low-input systems optimising ecosystem service outcomes. All techniques present opportunities for further optimisation of outputs, and hence for greater cumulative public value. We define 'systemic solutions' as "…low-input technologies using natural processes to optimise benefits across the spectrum of ecosystem services and their beneficiaries". They contribute to sustainable development by averting unintended negative impacts and optimising benefits to all ecosystem service beneficiaries, increasing net economic value. Legacy legislation addressing issues in a fragmented way, associated 'ring-fenced' budgets and established management assumptions represent obstacles to implementing 'systemic solutions'. However, flexible implementation of legacy regulations recognising their primary purpose, rather than slavish adherence to detailed sub-clauses, may achieve greater overall public benefit through optimisation of outcomes across ecosystem services. Systemic solutions are not a panacea if applied merely as 'downstream' fixes, but are part of, and a means to accelerate, broader culture change towards more sustainable practice. This necessarily entails connecting a wider network of interests in the formulation and design of mutually-beneficial systemic solutions, including for example spatial planners, engineers, regulators, managers, farming and other businesses, and researchers working on ways to quantify and optimise delivery of ecosystem services. Copyright © 2013 Elsevier B.V. All rights reserved.

Gravity discharge vessel revisited: An explicit Lambert W function solution

NASA Astrophysics Data System (ADS)

Digilov, Rafael M.

2017-07-01

Based on the generalized Poiseuille equation modified by a kinetic energy correction, an explicit solution for the time evolution of a liquid column draining under gravity through an exit capillary tube is derived in terms of the Lambert W function. In contrast to the conventional exponential behavior, as implied by the Poiseuille law, a new analytical solution gives a full account for the volumetric flow rate of a fluid through a capillary of any length and improves the precision of viscosity determination. The theoretical consideration may be of interest to students as an example of how implicit equations in the field of physics can be solved analytically using the Lambert function.

Implicit and semi-implicit schemes in the Versatile Advection Code: numerical tests

NASA Astrophysics Data System (ADS)

Toth, G.; Keppens, R.; Botchev, M. A.

1998-04-01

We describe and evaluate various implicit and semi-implicit time integration schemes applied to the numerical simulation of hydrodynamical and magnetohydrodynamical problems. The schemes were implemented recently in the software package Versatile Advection Code, which uses modern shock capturing methods to solve systems of conservation laws with optional source terms. The main advantage of implicit solution strategies over explicit time integration is that the restrictive constraint on the allowed time step can be (partially) eliminated, thus the computational cost is reduced. The test problems cover one and two dimensional, steady state and time accurate computations, and the solutions contain discontinuities. For each test, we confront explicit with implicit solution strategies.

Exact Maximum-Entropy Estimation with Feynman Diagrams

NASA Astrophysics Data System (ADS)

Netser Zernik, Amitai; Schlank, Tomer M.; Tessler, Ran J.

2018-02-01

A longstanding open problem in statistics is finding an explicit expression for the probability measure which maximizes entropy with respect to given constraints. In this paper a solution to this problem is found, using perturbative Feynman calculus. The explicit expression is given as a sum over weighted trees.

Stochastic porous media modeling and high-resolution schemes for numerical simulation of subsurface immiscible fluid flow transport

NASA Astrophysics Data System (ADS)

Brantson, Eric Thompson; Ju, Binshan; Wu, Dan; Gyan, Patricia Semwaah

2018-04-01

This paper proposes stochastic petroleum porous media modeling for immiscible fluid flow simulation using Dykstra-Parson coefficient (V DP) and autocorrelation lengths to generate 2D stochastic permeability values which were also used to generate porosity fields through a linear interpolation technique based on Carman-Kozeny equation. The proposed method of permeability field generation in this study was compared to turning bands method (TBM) and uniform sampling randomization method (USRM). On the other hand, many studies have also reported that, upstream mobility weighting schemes, commonly used in conventional numerical reservoir simulators do not accurately capture immiscible displacement shocks and discontinuities through stochastically generated porous media. This can be attributed to high level of numerical smearing in first-order schemes, oftentimes misinterpreted as subsurface geological features. Therefore, this work employs high-resolution schemes of SUPERBEE flux limiter, weighted essentially non-oscillatory scheme (WENO), and monotone upstream-centered schemes for conservation laws (MUSCL) to accurately capture immiscible fluid flow transport in stochastic porous media. The high-order schemes results match well with Buckley Leverett (BL) analytical solution without any non-oscillatory solutions. The governing fluid flow equations were solved numerically using simultaneous solution (SS) technique, sequential solution (SEQ) technique and iterative implicit pressure and explicit saturation (IMPES) technique which produce acceptable numerical stability and convergence rate. A comparative and numerical examples study of flow transport through the proposed method, TBM and USRM permeability fields revealed detailed subsurface instabilities with their corresponding ultimate recovery factors. Also, the impact of autocorrelation lengths on immiscible fluid flow transport were analyzed and quantified. A finite number of lines used in the TBM resulted into visual artifact banding phenomenon unlike the proposed method and USRM. In all, the proposed permeability and porosity fields generation coupled with the numerical simulator developed will aid in developing efficient mobility control schemes to improve on poor volumetric sweep efficiency in porous media.

Continuous state-space representation of a bucket-type rainfall-runoff model: a case study with the GR4 model using state-space GR4 (version 1.0)

NASA Astrophysics Data System (ADS)

Santos, Léonard; Thirel, Guillaume; Perrin, Charles

2018-04-01

In many conceptual rainfall-runoff models, the water balance differential equations are not explicitly formulated. These differential equations are solved sequentially by splitting the equations into terms that can be solved analytically with a technique called operator splitting. As a result, only the solutions of the split equations are used to present the different models. This article provides a methodology to make the governing water balance equations of a bucket-type rainfall-runoff model explicit and to solve them continuously. This is done by setting up a comprehensive state-space representation of the model. By representing it in this way, the operator splitting, which makes the structural analysis of the model more complex, could be removed. In this state-space representation, the lag functions (unit hydrographs), which are frequent in rainfall-runoff models and make the resolution of the representation difficult, are first replaced by a so-called Nash cascade and then solved with a robust numerical integration technique. To illustrate this methodology, the GR4J model is taken as an example. The substitution of the unit hydrographs with a Nash cascade, even if it modifies the model behaviour when solved using operator splitting, does not modify it when the state-space representation is solved using an implicit integration technique. Indeed, the flow time series simulated by the new representation of the model are very similar to those simulated by the classic model. The use of a robust numerical technique that approximates a continuous-time model also improves the lag parameter consistency across time steps and provides a more time-consistent model with time-independent parameters.

Geophysical examination of coal deposits

NASA Astrophysics Data System (ADS)

Jackson, L. J.

1981-04-01

Geophysical techniques for the solution of mining problems and as an aid to mine planning are reviewed. Techniques of geophysical borehole logging are discussed. The responses of the coal seams to logging tools are easily recognized on the logging records. Cores for laboratory analysis are cut from selected sections of the borehole. In addition, information about the density and chemical composition of the coal may be obtained. Surface seismic reflection surveys using two dimensional arrays of seismic sources and detectors detect faults with throws as small as 3 m depths of 800 m. In geologically disturbed areas, good results have been obtained from three dimensional surveys. Smaller faults as far as 500 m in advance of the working face may be detected using in seam seismic surveying conducted from a roadway or working face. Small disturbances are detected by pulse radar and continuous wave electromagnetic methods either from within boreholes or from underground. Other geophysical techniques which explicit the electrical, magnetic, gravitational, and geothermal properties of rocks are described.

Nonminimally coupled massive scalar field in a 2D black hole: Exactly solvable model

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

Frolov, V.; Zelnikov, A.

2001-06-15

We study a nonminimal massive scalar field in the background of a two-dimensional black hole spacetime. We consider the black hole which is the solution of the 2D dilaton gravity derived from string-theoretical models. We find an explicit solution in a closed form for all modes and the Green function of the scalar field with an arbitrary mass and a nonminimal coupling to the curvature. Greybody factors, the Hawking radiation, and 2>{sup ren} are calculated explicitly for this exactly solvable model.

Exact Closed-form Solutions for Lamb's Problem

NASA Astrophysics Data System (ADS)

Feng, Xi; Zhang, Haiming

2018-04-01

In this article, we report on an exact closed-form solution for the displacement at the surface of an elastic half-space elicited by a buried point source that acts at some point underneath that surface. This is commonly referred to as the 3-D Lamb's problem, for which previous solutions were restricted to sources and receivers placed at the free surface. By means of the reciprocity theorem, our solution should also be valid as a means to obtain the displacements at interior points when the source is placed at the free surface. We manage to obtain explicit results by expressing the solution in terms of elementary algebraic expression as well as elliptic integrals. We anchor our developments on Poisson's ratio 0.25 starting from Johnson's (1974) integral solutions which must be computed numerically. In the end, our closed-form results agree perfectly with the numerical results of Johnson (1974), which strongly confirms the correctness of our explicit formulas. It is hoped that in due time, these formulas may constitute a valuable canonical solution that will serve as a yardstick against which other numerical solutions can be compared and measured.

Exact closed-form solutions for Lamb's problem

NASA Astrophysics Data System (ADS)

Feng, Xi; Zhang, Haiming

2018-07-01

In this paper, we report on an exact closed-form solution for the displacement at the surface of an elastic half-space elicited by a buried point source that acts at some point underneath that surface. This is commonly referred to as the 3-D Lamb's problem for which previous solutions were restricted to sources and receivers placed at the free surface. By means of the reciprocity theorem, our solution should also be valid as a means to obtain the displacements at interior points when the source is placed at the free surface. We manage to obtain explicit results by expressing the solution in terms of elementary algebraic expression as well as elliptic integrals. We anchor our developments on Poisson's ratio 0.25 starting from Johnson's integral solutions which must be computed numerically. In the end, our closed-form results agree perfectly with the numerical results of Johnson, which strongly confirms the correctness of our explicit formulae. It is hoped that in due time, these formulae may constitute a valuable canonical solution that will serve as a yardstick against which other numerical solutions can be compared and measured.

Robust approximate optimal guidance strategies for aeroassisted orbital transfer missions

NASA Astrophysics Data System (ADS)

Ilgen, Marc R.

This thesis presents the application of game theoretic and regular perturbation methods to the problem of determining robust approximate optimal guidance laws for aeroassisted orbital transfer missions with atmospheric density and navigated state uncertainties. The optimal guidance problem is reformulated as a differential game problem with the guidance law designer and Nature as opposing players. The resulting equations comprise the necessary conditions for the optimal closed loop guidance strategy in the presence of worst case parameter variations. While these equations are nonlinear and cannot be solved analytically, the presence of a small parameter in the equations of motion allows the method of regular perturbations to be used to solve the equations approximately. This thesis is divided into five parts. The first part introduces the class of problems to be considered and presents results of previous research. The second part then presents explicit semianalytical guidance law techniques for the aerodynamically dominated region of flight. These guidance techniques are applied to unconstrained and control constrained aeroassisted plane change missions and Mars aerocapture missions, all subject to significant atmospheric density variations. The third part presents a guidance technique for aeroassisted orbital transfer problems in the gravitationally dominated region of flight. Regular perturbations are used to design an implicit guidance technique similar to the second variation technique but that removes the need for numerically computing an optimal trajectory prior to flight. This methodology is then applied to a set of aeroassisted inclination change missions. In the fourth part, the explicit regular perturbation solution technique is extended to include the class of guidance laws with partial state information. This methodology is then applied to an aeroassisted plane change mission using inertial measurements and subject to uncertainties in the initial value of the flight path angle. A summary of performance results for all these guidance laws is presented in the fifth part of this thesis along with recommendations for further research.

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

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

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

Computational study of the free energy landscape of the miniprotein CLN025 in explicit and implicit solvent.

PubMed

Rodriguez, Alex; Mokoema, Pol; Corcho, Francesc; Bisetty, Khrisna; Perez, Juan J

2011-02-17

The prediction capabilities of atomistic simulations of peptides are hampered by different difficulties, including the reliability of force fields, the treatment of the solvent or the adequate sampling of the conformational space. In this work, we have studied the conformational profile of the 10 residue miniprotein CLN025 known to exhibit a β-hairpin in its native state to understand the limitations of implicit methods to describe solvent effects and how these may be compensated by using different force fields. For this purpose, we carried out a thorough sampling of the conformational space of CLN025 in explicit solvent using the replica exchange molecular dynamics method as a sampling technique and compared the results with simulations of the system modeled using the analytical linearized Poisson-Boltzmann (ALPB) method with three different AMBER force fields: parm94, parm96, and parm99SB. The results show the peptide to exhibit a funnel-like free energy landscape with two minima in explicit solvent. In contrast, the higher minimum nearly disappears from the energy surface when the system is studied with an implicit representation of the solvent. Moreover, the different force fields used in combination with the ALPB method do not describe the system in the same manner. The results of this work suggest that the balance between intra- and intermolecular interactions is the cause of the differences between implicit and explicit solvent simulations in this system, stressing the role of the environment to define properly the conformational profile of a peptide in solution.

Environmental Media Phase-Tracking Units in the Classroom

ERIC Educational Resources Information Center

Langseth, David E.

2009-01-01

When teaching phase partitioning concepts for solutes in porous media, and other multi-phase environmental systems, explicitly tracking the environmental media phase with which a substance of interest (S0I) is associated can enhance the students' understanding of the fundamental concepts and derivations. It is common to explicitly track the…

New explicit global asymptotic stability criteria for higher order difference equations

NASA Astrophysics Data System (ADS)

El-Morshedy, Hassan A.

2007-12-01

New explicit sufficient conditions for the asymptotic stability of the zero solution of higher order difference equations are obtained. These criteria can be applied to autonomous and nonautonomous equations. The celebrated Clark asymptotic stability criterion is improved. Also, applications to models from mathematical biology and macroeconomics are given.

Revisiting analytical solutions for steady interface flow in subsea aquifers: Aquitard salinity effects

NASA Astrophysics Data System (ADS)

Werner, Adrian D.; Robinson, Neville I.

2018-06-01

Existing analytical solutions for the distribution of fresh groundwater in subsea aquifers presume that the overlying offshore aquitard, represented implicitly, contains seawater. Here, we consider the case where offshore fresh groundwater is the result of freshwater discharge from onshore aquifers, and neglect paleo-freshwater sources. A recent numerical modeling investigation, involving explicit simulation of the offshore aquitard, demonstrates that offshore aquitards more likely contain freshwater in areas of upward freshwater leakage to the sea. We integrate this finding into the existing analytical solutions by providing an alternative formulation for steady interface flow in subsea aquifers, whereby the salinity in the offshore aquitard can be chosen. The new solution, taking the aquitard salinity as that of freshwater, provides a closer match to numerical modeling results in which the aquitard is represented explicitly.

Algorithms for Performance, Dependability, and Performability Evaluation using Stochastic Activity Networks

NASA Technical Reports Server (NTRS)

Deavours, Daniel D.; Qureshi, M. Akber; Sanders, William H.

1997-01-01

Modeling tools and technologies are important for aerospace development. At the University of Illinois, we have worked on advancing the state of the art in modeling by Markov reward models in two important areas: reducing the memory necessary to numerically solve systems represented as stochastic activity networks and other stochastic Petri net extensions while still obtaining solutions in a reasonable amount of time, and finding numerically stable and memory-efficient methods to solve for the reward accumulated during a finite mission time. A long standing problem when modeling with high level formalisms such as stochastic activity networks is the so-called state space explosion, where the number of states increases exponentially with size of the high level model. Thus, the corresponding Markov model becomes prohibitively large and solution is constrained by the the size of primary memory. To reduce the memory necessary to numerically solve complex systems, we propose new methods that can tolerate such large state spaces that do not require any special structure in the model (as many other techniques do). First, we develop methods that generate row and columns of the state transition-rate-matrix on-the-fly, eliminating the need to explicitly store the matrix at all. Next, we introduce a new iterative solution method, called modified adaptive Gauss-Seidel, that exhibits locality in its use of data from the state transition-rate-matrix, permitting us to cache portions of the matrix and hence reduce the solution time. Finally, we develop a new memory and computationally efficient technique for Gauss-Seidel based solvers that avoids the need for generating rows of A in order to solve Ax = b. This is a significant performance improvement for on-the-fly methods as well as other recent solution techniques based on Kronecker operators. Taken together, these new results show that one can solve very large models without any special structure.

Frequency-domain beamformers using conjugate gradient techniques for speech enhancement.

PubMed

Zhao, Shengkui; Jones, Douglas L; Khoo, Suiyang; Man, Zhihong

2014-09-01

A multiple-iteration constrained conjugate gradient (MICCG) algorithm and a single-iteration constrained conjugate gradient (SICCG) algorithm are proposed to realize the widely used frequency-domain minimum-variance-distortionless-response (MVDR) beamformers and the resulting algorithms are applied to speech enhancement. The algorithms are derived based on the Lagrange method and the conjugate gradient techniques. The implementations of the algorithms avoid any form of explicit or implicit autocorrelation matrix inversion. Theoretical analysis establishes formal convergence of the algorithms. Specifically, the MICCG algorithm is developed based on a block adaptation approach and it generates a finite sequence of estimates that converge to the MVDR solution. For limited data records, the estimates of the MICCG algorithm are better than the conventional estimators and equivalent to the auxiliary vector algorithms. The SICCG algorithm is developed based on a continuous adaptation approach with a sample-by-sample updating procedure and the estimates asymptotically converge to the MVDR solution. An illustrative example using synthetic data from a uniform linear array is studied and an evaluation on real data recorded by an acoustic vector sensor array is demonstrated. Performance of the MICCG algorithm and the SICCG algorithm are compared with the state-of-the-art approaches.

Four decades of implicit Monte Carlo

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

Wollaber, Allan B.

In 1971, Fleck and Cummings derived a system of equations to enable robust Monte Carlo simulations of time-dependent, thermal radiative transfer problems. Denoted the “Implicit Monte Carlo” (IMC) equations, their solution remains the de facto standard of high-fidelity radiative transfer simulations. Over the course of 44 years, their numerical properties have become better understood, and accuracy enhancements, novel acceleration methods, and variance reduction techniques have been suggested. In this review, we rederive the IMC equations—explicitly highlighting assumptions as they are made—and outfit the equations with a Monte Carlo interpretation. We put the IMC equations in context with other approximate formsmore » of the radiative transfer equations and present a new demonstration of their equivalence to another well-used linearization solved with deterministic transport methods for frequency-independent problems. We discuss physical and numerical limitations of the IMC equations for asymptotically small time steps, stability characteristics and the potential of maximum principle violations for large time steps, and solution behaviors in an asymptotically thick diffusive limit. We provide a new stability analysis for opacities with general monomial dependence on temperature. Here, we consider spatial accuracy limitations of the IMC equations and discussion acceleration and variance reduction techniques.« less

Four decades of implicit Monte Carlo

DOE PAGES

Wollaber, Allan B.

2016-02-23

In 1971, Fleck and Cummings derived a system of equations to enable robust Monte Carlo simulations of time-dependent, thermal radiative transfer problems. Denoted the “Implicit Monte Carlo” (IMC) equations, their solution remains the de facto standard of high-fidelity radiative transfer simulations. Over the course of 44 years, their numerical properties have become better understood, and accuracy enhancements, novel acceleration methods, and variance reduction techniques have been suggested. In this review, we rederive the IMC equations—explicitly highlighting assumptions as they are made—and outfit the equations with a Monte Carlo interpretation. We put the IMC equations in context with other approximate formsmore » of the radiative transfer equations and present a new demonstration of their equivalence to another well-used linearization solved with deterministic transport methods for frequency-independent problems. We discuss physical and numerical limitations of the IMC equations for asymptotically small time steps, stability characteristics and the potential of maximum principle violations for large time steps, and solution behaviors in an asymptotically thick diffusive limit. We provide a new stability analysis for opacities with general monomial dependence on temperature. Here, we consider spatial accuracy limitations of the IMC equations and discussion acceleration and variance reduction techniques.« less

Development of iterative techniques for the solution of unsteady compressible viscous flows

NASA Technical Reports Server (NTRS)

Hixon, Duane; Sankar, L. N.

1993-01-01

During the past two decades, there has been significant progress in the field of numerical simulation of unsteady compressible viscous flows. At present, a variety of solution techniques exist such as the transonic small disturbance analyses (TSD), transonic full potential equation-based methods, unsteady Euler solvers, and unsteady Navier-Stokes solvers. These advances have been made possible by developments in three areas: (1) improved numerical algorithms; (2) automation of body-fitted grid generation schemes; and (3) advanced computer architectures with vector processing and massively parallel processing features. In this work, the GMRES scheme has been considered as a candidate for acceleration of a Newton iteration time marching scheme for unsteady 2-D and 3-D compressible viscous flow calculation; from preliminary calculations, this will provide up to a 65 percent reduction in the computer time requirements over the existing class of explicit and implicit time marching schemes. The proposed method has ben tested on structured grids, but is flexible enough for extension to unstructured grids. The described scheme has been tested only on the current generation of vector processor architecture of the Cray Y/MP class, but should be suitable for adaptation to massively parallel machines.

A global stochastic programming approach for the optimal placement of gas detectors with nonuniform unavailabilities

DOE PAGES

Liu, Jianfeng; Laird, Carl Damon

2017-09-22

Optimal design of a gas detection systems is challenging because of the numerous sources of uncertainty, including weather and environmental conditions, leak location and characteristics, and process conditions. Rigorous CFD simulations of dispersion scenarios combined with stochastic programming techniques have been successfully applied to the problem of optimal gas detector placement; however, rigorous treatment of sensor failure and nonuniform unavailability has received less attention. To improve reliability of the design, this paper proposes a problem formulation that explicitly considers nonuniform unavailabilities and all backup detection levels. The resulting sensor placement problem is a large-scale mixed-integer nonlinear programming (MINLP) problem thatmore » requires a tailored solution approach for efficient solution. We have developed a multitree method which depends on iteratively solving a sequence of upper-bounding master problems and lower-bounding subproblems. The tailored global solution strategy is tested on a real data problem and the encouraging numerical results indicate that our solution framework is promising in solving sensor placement problems. This study was selected for the special issue in JLPPI from the 2016 International Symposium of the MKO Process Safety Center.« less

A global stochastic programming approach for the optimal placement of gas detectors with nonuniform unavailabilities

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

Liu, Jianfeng; Laird, Carl Damon

Optimal design of a gas detection systems is challenging because of the numerous sources of uncertainty, including weather and environmental conditions, leak location and characteristics, and process conditions. Rigorous CFD simulations of dispersion scenarios combined with stochastic programming techniques have been successfully applied to the problem of optimal gas detector placement; however, rigorous treatment of sensor failure and nonuniform unavailability has received less attention. To improve reliability of the design, this paper proposes a problem formulation that explicitly considers nonuniform unavailabilities and all backup detection levels. The resulting sensor placement problem is a large-scale mixed-integer nonlinear programming (MINLP) problem thatmore » requires a tailored solution approach for efficient solution. We have developed a multitree method which depends on iteratively solving a sequence of upper-bounding master problems and lower-bounding subproblems. The tailored global solution strategy is tested on a real data problem and the encouraging numerical results indicate that our solution framework is promising in solving sensor placement problems. This study was selected for the special issue in JLPPI from the 2016 International Symposium of the MKO Process Safety Center.« less

On the solution of evolution equations based on multigrid and explicit iterative methods

NASA Astrophysics Data System (ADS)

Zhukov, V. T.; Novikova, N. D.; Feodoritova, O. B.

2015-08-01

Two schemes for solving initial-boundary value problems for three-dimensional parabolic equations are studied. One is implicit and is solved using the multigrid method, while the other is explicit iterative and is based on optimal properties of the Chebyshev polynomials. In the explicit iterative scheme, the number of iteration steps and the iteration parameters are chosen as based on the approximation and stability conditions, rather than on the optimization of iteration convergence to the solution of the implicit scheme. The features of the multigrid scheme include the implementation of the intergrid transfer operators for the case of discontinuous coefficients in the equation and the adaptation of the smoothing procedure to the spectrum of the difference operators. The results produced by these schemes as applied to model problems with anisotropic discontinuous coefficients are compared.

Laminated beams: deflection and stress as a function of epoxy shear modulus

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

Bialek, J.

1976-01-01

The large toroidal field coil deflections observed during the PLT power test are due to the poor shear behavior of the insulation material used between layers of copper. Standard techniques for analyzing such laminated structures do not account for this effect. This paper presents an analysis of laminated beams that corrects this deficiency. The analysis explicitly models the mechanical behavior of each layer in a laminated beam and hence avoids the pitfalls involved in any averaging technique. In particular, the shear modulus of the epoxy in a laminated beam (consisting of alternate layers of metal and epoxy) may span themore » entire range of values from zero to classical. Solution of the governing differential equations defines the stress, strain, and deflection for any point within a laminated beam. The paper summarizes these governing equations and also includes a parametric study of a simple laminated beam.« less

Implicit unified gas-kinetic scheme for steady state solutions in all flow regimes

NASA Astrophysics Data System (ADS)

Zhu, Yajun; Zhong, Chengwen; Xu, Kun

2016-06-01

This paper presents an implicit unified gas-kinetic scheme (UGKS) for non-equilibrium steady state flow computation. The UGKS is a direct modeling method for flow simulation in all regimes with the updates of both macroscopic flow variables and microscopic gas distribution function. By solving the macroscopic equations implicitly, a predicted equilibrium state can be obtained first through iterations. With the newly predicted equilibrium state, the evolution equation of the gas distribution function and the corresponding collision term can be discretized in a fully implicit way for fast convergence through iterations as well. The lower-upper symmetric Gauss-Seidel (LU-SGS) factorization method is implemented to solve both macroscopic and microscopic equations, which improves the efficiency of the scheme. Since the UGKS is a direct modeling method and its physical solution depends on the mesh resolution and the local time step, a physical time step needs to be fixed before using an implicit iterative technique with a pseudo-time marching step. Therefore, the physical time step in the current implicit scheme is determined by the same way as that in the explicit UGKS for capturing the physical solution in all flow regimes, but the convergence to a steady state speeds up through the adoption of a numerical time step with large CFL number. Many numerical test cases in different flow regimes from low speed to hypersonic ones, such as the Couette flow, cavity flow, and the flow passing over a cylinder, are computed to validate the current implicit method. The overall efficiency of the implicit UGKS can be improved by one or two orders of magnitude in comparison with the explicit one.

A comparison of the performance of 1st order and 2nd order turbulence models when solving the RANS equations in reproducing the liquid film length unsteady response to momentum flux ratio in Gas-Centered Swirl-Coaxial Injectors in Rocket Engine Applications

DTIC Science & Technology

2012-06-07

scheme for the VOF requires the use of the explicit solver to advance the solution in time. The drawback of using the explicit solver is that such ap...proach required much smaller time steps to guarantee that a converged and stable solution is obtained during each fractional time step (Global...Comparable results were obtained for the solutions with the RSM model. 50x 25x 100x25x 25x200x 0.000 0.002 0.004 0.006 0.008 0.010 0 100 200 300

Solutions of the Taylor-Green Vortex Problem Using High-Resolution Explicit Finite Difference Methods

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2013-01-01

A computational fluid dynamics code that solves the compressible Navier-Stokes equations was applied to the Taylor-Green vortex problem to examine the code s ability to accurately simulate the vortex decay and subsequent turbulence. The code, WRLES (Wave Resolving Large-Eddy Simulation), uses explicit central-differencing to compute the spatial derivatives and explicit Low Dispersion Runge-Kutta methods for the temporal discretization. The flow was first studied and characterized using Bogey & Bailley s 13-point dispersion relation preserving (DRP) scheme. The kinetic energy dissipation rate, computed both directly and from the enstrophy field, vorticity contours, and the energy spectra are examined. Results are in excellent agreement with a reference solution obtained using a spectral method and provide insight into computations of turbulent flows. In addition the following studies were performed: a comparison of 4th-, 8th-, 12th- and DRP spatial differencing schemes, the effect of the solution filtering on the results, the effect of large-eddy simulation sub-grid scale models, and the effect of high-order discretization of the viscous terms.

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.

Computation of steady and unsteady quasi-one-dimensional viscous/inviscid interacting internal flows at subsonic, transonic, and supersonic Mach numbers

NASA Technical Reports Server (NTRS)

Swafford, Timothy W.; Huddleston, David H.; Busby, Judy A.; Chesser, B. Lawrence

1992-01-01

Computations of viscous-inviscid interacting internal flowfields are presented for steady and unsteady quasi-one-dimensional (Q1D) test cases. The unsteady Q1D Euler equations are coupled with integral boundary-layer equations for unsteady, two-dimensional (planar or axisymmetric), turbulent flow over impermeable, adiabatic walls. The coupling methodology differs from that used in most techniques reported previously in that the above mentioned equation sets are written as a complete system and solved simultaneously; that is, the coupling is carried out directly through the equations as opposed to coupling the solutions of the different equation sets. Solutions to the coupled system of equations are obtained using both explicit and implicit numerical schemes for steady subsonic, steady transonic, and both steady and unsteady supersonic internal flowfields. Computed solutions are compared with measurements as well as Navier-Stokes and inverse boundary-layer methods. An analysis of the eigenvalues of the coefficient matrix associated with the quasi-linear form of the coupled system of equations indicates the presence of complex eigenvalues for certain flow conditions. It is concluded that although reasonable solutions can be obtained numerically, these complex eigenvalues contribute to the overall difficulty in obtaining numerical solutions to the coupled system of equations.

An effective solution to the nonlinear, nonstationary Navier-Stokes equations for two dimensions

NASA Technical Reports Server (NTRS)

Gabrielsen, R. E.

1975-01-01

A sequence of approximate solutions for the nonlinear, nonstationary Navier-Stokes equations for a two-dimensional domain, from which explicit error estimates and rates of convergence are obtained, is described. This sequence of approximate solutions is based primarily on the Newton-Kantorovich method.

Smoothing and the second law

NASA Technical Reports Server (NTRS)

Merriam, Marshal L.

1987-01-01

The technique of obtaining second-order oscillation-free total -variation-diminishing (TVD), scalar difference schemes by adding a limited diffusive flux ('smoothing') to a second-order centered scheme is explored. It is shown that such schemes do not always converge to the correct physical answer. The approach presented here is to construct schemes that numerically satisfy the second law of thermodynamics on a cell-by-cell basis. Such schemes can only converge to the correct physical solution and in some cases can be shown to be TVD. An explicit scheme with this property and second-order spatial accuracy was found to have extremely restrictive time-step limitation. Switching to an implicit scheme removed the time-step limitation.

A variational principle for compressible fluid mechanics. Discussion of the one-dimensional theory

NASA Technical Reports Server (NTRS)

Prozan, R. J.

1982-01-01

The second law of thermodynamics is used as a variational statement to derive a numerical procedure to satisfy the governing equations of motion. The procedure, based on numerical experimentation, appears to be stable provided the CFL condition is satisfied. This stability is manifested no matter how severe the gradients (compression or expansion) are in the flow field. For reasons of simplicity only one dimensional inviscid compressible unsteady flow is discussed here; however, the concepts and techniques are not restricted to one dimension nor are they restricted to inviscid non-reacting flow. The solution here is explicit in time. Further study is required to determine the impact of the variational principle on implicit algorithms.

Analytical Study of Gravity Effects on Laminar Diffusion Flames

NASA Technical Reports Server (NTRS)

Edelman, R. B.; Fortune, O.; Weilerstein, G.

1972-01-01

A mathematical model is presented for the description of axisymmetric laminar-jet diffusion flames. The analysis includes the effects of inertia, viscosity, diffusion, gravity and combustion. These mechanisms are coupled in a boundary layer type formulation and solutions are obtained by an explicit finite difference technique. A dimensional analysis shows that the maximum flame width radius, velocity and thermodynamic state characterize the flame structure. Comparisons with experimental data showed excellent agreement for normal gravity flames and fair agreement for steady state low Reynolds number zero gravity flames. Kinetics effects and radiation are shown to be the primary mechanisms responsible for this discrepancy. Additional factors are discussed including elipticity and transient effects.

Towards an Early Software Effort Estimation Based on Functional and Non-Functional Requirements

NASA Astrophysics Data System (ADS)

Kassab, Mohamed; Daneva, Maya; Ormandjieva, Olga

The increased awareness of the non-functional requirements as a key to software project and product success makes explicit the need to include them in any software project effort estimation activity. However, the existing approaches to defining size-based effort relationships still pay insufficient attention to this need. This paper presents a flexible, yet systematic approach to the early requirements-based effort estimation, based on Non-Functional Requirements ontology. It complementarily uses one standard functional size measurement model and a linear regression technique. We report on a case study which illustrates the application of our solution approach in context and also helps evaluate our experiences in using it.

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

NASA Astrophysics Data System (ADS)

Fellner, Klemens; Tang, Bao Quoc

2018-06-01

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

Replica exchange with solute tempering: A method for sampling biological systems in explicit water

NASA Astrophysics Data System (ADS)

Liu, Pu; Kim, Byungchan; Friesner, Richard A.; Berne, B. J.

2005-09-01

An innovative replica exchange (parallel tempering) method called replica exchange with solute tempering (REST) for the efficient sampling of aqueous protein solutions is presented here. The method bypasses the poor scaling with system size of standard replica exchange and thus reduces the number of replicas (parallel processes) that must be used. This reduction is accomplished by deforming the Hamiltonian function for each replica in such a way that the acceptance probability for the exchange of replica configurations does not depend on the number of explicit water molecules in the system. For proof of concept, REST is compared with standard replica exchange for an alanine dipeptide molecule in water. The comparisons confirm that REST greatly reduces the number of CPUs required by regular replica exchange and increases the sampling efficiency. This method reduces the CPU time required for calculating thermodynamic averages and for the ab initio folding of proteins in explicit water. Author contributions: B.J.B. designed research; P.L. and B.K. performed research; P.L. and B.K. analyzed data; and P.L., B.K., R.A.F., and B.J.B. wrote the paper.Abbreviations: REST, replica exchange with solute tempering; REM, replica exchange method; MD, molecular dynamics.*P.L. and B.K. contributed equally to this work.

Learning to Sing to a Different Tune: Identifying Means to Enrich Grammar Curricula through Diversifying Explicit Instruction

ERIC Educational Resources Information Center

Schenck, Andrew D.

2014-01-01

Characteristics of a grammatical feature, type of instruction, and proficiency level of the learner all contribute to the effectiveness of various types of explicit grammar curricula. Modern curricular designs and explicit pedagogical techniques must move beyond traditional one-size-fits-all strategies. This can be accomplished in two steps.…

Finite element solution for energy conservation using a highly stable explicit integration algorithm

NASA Technical Reports Server (NTRS)

Baker, A. J.; Manhardt, P. D.

1972-01-01

Theoretical derivation of a finite element solution algorithm for the transient energy conservation equation in multidimensional, stationary multi-media continua with irregular solution domain closure is considered. The complete finite element matrix forms for arbitrarily irregular discretizations are established, using natural coordinate function representations. The algorithm is embodied into a user-oriented computer program (COMOC) which obtains transient temperature distributions at the node points of the finite element discretization using a highly stable explicit integration procedure with automatic error control features. The finite element algorithm is shown to posses convergence with discretization for a transient sample problem. The condensed form for the specific heat element matrix is shown to be preferable to the consistent form. Computed results for diverse problems illustrate the versatility of COMOC, and easily prepared output subroutines are shown to allow quick engineering assessment of solution behavior.

A numerical solution for two-dimensional Fredholm integral equations of the second kind with kernels of the logarithmic potential form

NASA Technical Reports Server (NTRS)

Gabrielsen, R. E.; Uenal, A.

1981-01-01

Two dimensional Fredholm integral equations with logarithmic potential kernels are numerically solved. The explicit consequence of these solutions to their true solutions is demonstrated. The results are based on a previous work in which numerical solutions were obtained for Fredholm integral equations of the second kind with continuous kernels.

Background-Error Correlation Model Based on the Implicit Solution of a Diffusion Equation

DTIC Science & Technology

2010-01-01

1 Background- Error Correlation Model Based on the Implicit Solution of a Diffusion Equation Matthew J. Carrier* and Hans Ngodock...4. TITLE AND SUBTITLE Background- Error Correlation Model Based on the Implicit Solution of a Diffusion Equation 5a. CONTRACT NUMBER 5b. GRANT...2001), which sought to model error correlations based on the explicit solution of a generalized diffusion equation. The implicit solution is

Equilibrium Solutions of the Logarithmic Hamiltonian Leapfrog for the N-body Problem

NASA Astrophysics Data System (ADS)

Minesaki, Yukitaka

2018-04-01

We prove that a second-order logarithmic Hamiltonian leapfrog for the classical general N-body problem (CGNBP) designed by Mikkola and Tanikawa and some higher-order logarithmic Hamiltonian methods based on symmetric multicompositions of the logarithmic algorithm exactly reproduce the orbits of elliptic relative equilibrium solutions in the original CGNBP. These methods are explicit symplectic methods. Before this proof, only some implicit discrete-time CGNBPs proposed by Minesaki had been analytically shown to trace the orbits of elliptic relative equilibrium solutions. The proof is therefore the first existence proof for explicit symplectic methods. Such logarithmic Hamiltonian methods with a variable time step can also precisely retain periodic orbits in the classical general three-body problem, which generic numerical methods with a constant time step cannot do.

Exploring the Tomlin-Varadarajan quantum constraints in U (1 )3 loop quantum gravity: Solutions and the Minkowski theorem

NASA Astrophysics Data System (ADS)

Lewandowski, Jerzy; Lin, Chun-Yen

2017-03-01

We explicitly solved the anomaly-free quantum constraints proposed by Tomlin and Varadarajan for the weak Euclidean model of canonical loop quantum gravity, in a large subspace of the model's kinematic Hilbert space, which is the space of the charge network states. In doing so, we first identified the subspace on which each of the constraints acts convergingly, and then by explicitly evaluating such actions we found the complete set of the solutions in the identified subspace. We showed that the space of solutions consists of two classes of states, with the first class having a property that involves the condition known from the Minkowski theorem on polyhedra, and the second class satisfying a weaker form of the spatial diffeomorphism invariance.

Exact models for isotropic matter

NASA Astrophysics Data System (ADS)

Thirukkanesh, S.; Maharaj, S. D.

2006-04-01

We study the Einstein-Maxwell system of equations in spherically symmetric gravitational fields for static interior spacetimes. The condition for pressure isotropy is reduced to a recurrence equation with variable, rational coefficients. We demonstrate that this difference equation can be solved in general using mathematical induction. Consequently, we can find an explicit exact solution to the Einstein-Maxwell field equations. The metric functions, energy density, pressure and the electric field intensity can be found explicitly. Our result contains models found previously, including the neutron star model of Durgapal and Bannerji. By placing restrictions on parameters arising in the general series, we show that the series terminate and there exist two linearly independent solutions. Consequently, it is possible to find exact solutions in terms of elementary functions, namely polynomials and algebraic functions.

Analysis of composite ablators using massively parallel computation

NASA Technical Reports Server (NTRS)

Shia, David

1995-01-01

In this work, the feasibility of using massively parallel computation to study the response of ablative materials is investigated. Explicit and implicit finite difference methods are used on a massively parallel computer, the Thinking Machines CM-5. The governing equations are a set of nonlinear partial differential equations. The governing equations are developed for three sample problems: (1) transpiration cooling, (2) ablative composite plate, and (3) restrained thermal growth testing. The transpiration cooling problem is solved using a solution scheme based solely on the explicit finite difference method. The results are compared with available analytical steady-state through-thickness temperature and pressure distributions and good agreement between the numerical and analytical solutions is found. It is also found that a solution scheme based on the explicit finite difference method has the following advantages: incorporates complex physics easily, results in a simple algorithm, and is easily parallelizable. However, a solution scheme of this kind needs very small time steps to maintain stability. A solution scheme based on the implicit finite difference method has the advantage that it does not require very small times steps to maintain stability. However, this kind of solution scheme has the disadvantages that complex physics cannot be easily incorporated into the algorithm and that the solution scheme is difficult to parallelize. A hybrid solution scheme is then developed to combine the strengths of the explicit and implicit finite difference methods and minimize their weaknesses. This is achieved by identifying the critical time scale associated with the governing equations and applying the appropriate finite difference method according to this critical time scale. The hybrid solution scheme is then applied to the ablative composite plate and restrained thermal growth problems. The gas storage term is included in the explicit pressure calculation of both problems. Results from ablative composite plate problems are compared with previous numerical results which did not include the gas storage term. It is found that the through-thickness temperature distribution is not affected much by the gas storage term. However, the through-thickness pressure and stress distributions, and the extent of chemical reactions are different from the previous numerical results. Two types of chemical reaction models are used in the restrained thermal growth testing problem: (1) pressure-independent Arrhenius type rate equations and (2) pressure-dependent Arrhenius type rate equations. The numerical results are compared to experimental results and the pressure-dependent model is able to capture the trend better than the pressure-independent one. Finally, a performance study is done on the hybrid algorithm using the ablative composite plate problem. It is found that there is a good speedup of performance on the CM-5. For 32 CPU's, the speedup of performance is 20. The efficiency of the algorithm is found to be a function of the size and execution time of a given problem and the effective parallelization of the algorithm. It also seems that there is an optimum number of CPU's to use for a given problem.

Development of iterative techniques for the solution of unsteady compressible viscous flows

NASA Technical Reports Server (NTRS)

Sankar, Lakshmi N.; Hixon, Duane

1991-01-01

Efficient iterative solution methods are being developed for the numerical solution of two- and three-dimensional compressible Navier-Stokes equations. Iterative time marching methods have several advantages over classical multi-step explicit time marching schemes, and non-iterative implicit time marching schemes. Iterative schemes have better stability characteristics than non-iterative explicit and implicit schemes. Thus, the extra work required by iterative schemes can also be designed to perform efficiently on current and future generation scalable, missively parallel machines. An obvious candidate for iteratively solving the system of coupled nonlinear algebraic equations arising in CFD applications is the Newton method. Newton's method was implemented in existing finite difference and finite volume methods. Depending on the complexity of the problem, the number of Newton iterations needed per step to solve the discretized system of equations can, however, vary dramatically from a few to several hundred. Another popular approach based on the classical conjugate gradient method, known as the GMRES (Generalized Minimum Residual) algorithm is investigated. The GMRES algorithm was used in the past by a number of researchers for solving steady viscous and inviscid flow problems with considerable success. Here, the suitability of this algorithm is investigated for solving the system of nonlinear equations that arise in unsteady Navier-Stokes solvers at each time step. Unlike the Newton method which attempts to drive the error in the solution at each and every node down to zero, the GMRES algorithm only seeks to minimize the L2 norm of the error. In the GMRES algorithm the changes in the flow properties from one time step to the next are assumed to be the sum of a set of orthogonal vectors. By choosing the number of vectors to a reasonably small value N (between 5 and 20) the work required for advancing the solution from one time step to the next may be kept to (N+1) times that of a noniterative scheme. Many of the operations required by the GMRES algorithm such as matrix-vector multiplies, matrix additions and subtractions can all be vectorized and parallelized efficiently.

Explicit finite-difference simulation of optical integrated devices on massive parallel computers.

PubMed

Sterkenburgh, T; Michels, R M; Dress, P; Franke, H

1997-02-20

An explicit method for the numerical simulation of optical integrated circuits by means of the finite-difference time-domain (FDTD) method is presented. This method, based on an explicit solution of Maxwell's equations, is well established in microwave technology. Although the simulation areas are small, we verified the behavior of three interesting problems, especially nonparaxial problems, with typical aspects of integrated optical devices. Because numerical losses are within acceptable limits, we suggest the use of the FDTD method to achieve promising quantitative simulation results.

A Class of Homogeneous Scalar Tensor Cosmologies with a Radiation Fluid

NASA Astrophysics Data System (ADS)

Yazadjiev, Stoytcho S.

We present a new class of exact homogeneous cosmological solutions with a radiation fluid for all scalar tensor theories. The solutions belong to Bianchi type VIh cosmologies. Explicit examples of nonsingular homogeneous scalar tensor cosmologies are also given.

Simple, explicitly time-dependent, and regular solutions of the linearized vacuum Einstein equations in Bondi-Sachs coordinates

NASA Astrophysics Data System (ADS)

Mädler, Thomas

2013-05-01

Perturbations of the linearized vacuum Einstein equations in the Bondi-Sachs formulation of general relativity can be derived from a single master function with spin weight two, which is related to the Weyl scalar Ψ0, and which is determined by a simple wave equation. By utilizing a standard spin representation of tensors on a sphere and two different approaches to solve the master equation, we are able to determine two simple and explicitly time-dependent solutions. Both solutions, of which one is asymptotically flat, comply with the regularity conditions at the vertex of the null cone. For the asymptotically flat solution we calculate the corresponding linearized perturbations, describing all multipoles of spin-2 waves that propagate on a Minkowskian background spacetime. We also analyze the asymptotic behavior of this solution at null infinity using a Penrose compactification and calculate the Weyl scalar Ψ4. Because of its simplicity, the asymptotically flat solution presented here is ideally suited for test bed calculations in the Bondi-Sachs formulation of numerical relativity. It may be considered as a sibling of the Bergmann-Sachs or Teukolsky-Rinne solutions, on spacelike hypersurfaces, for a metric adapted to null hypersurfaces.

Numerical solution of the unsteady diffusion-convection-reaction equation based on improved spectral Galerkin method

NASA Astrophysics Data System (ADS)

Zhong, Jiaqi; Zeng, Cheng; Yuan, Yupeng; Zhang, Yuzhe; Zhang, Ye

2018-04-01

The aim of this paper is to present an explicit numerical algorithm based on improved spectral Galerkin method for solving the unsteady diffusion-convection-reaction equation. The principal characteristics of this approach give the explicit eigenvalues and eigenvectors based on the time-space separation method and boundary condition analysis. With the help of Fourier series and Galerkin truncation, we can obtain the finite-dimensional ordinary differential equations which facilitate the system analysis and controller design. By comparing with the finite element method, the numerical solutions are demonstrated via two examples. It is shown that the proposed method is effective.

Assessment of an Explicit Algebraic Reynolds Stress Model

NASA Technical Reports Server (NTRS)

Carlson, Jan-Renee

2005-01-01

This study assesses an explicit algebraic Reynolds stress turbulence model in the in the three-dimensional Reynolds averaged Navier-Stokes (RANS) solver, ISAAC (Integrated Solution Algorithm for Arbitrary Con gurations). Additionally, it compares solutions for two select configurations between ISAAC and the RANS solver PAB3D. This study compares with either direct numerical simulation data, experimental data, or empirical models for several different geometries with compressible, separated, and high Reynolds number flows. In general, the turbulence model matched data or followed experimental trends well, and for the selected configurations, the computational results of ISAAC closely matched those of PAB3D using the same turbulence model.

Self-sustained peristaltic waves: Explicit asymptotic solutions

NASA Astrophysics Data System (ADS)

Dudchenko, O. A.; Guria, G. Th.

2012-02-01

A simple nonlinear model for the coupled problem of fluid flow and contractile wall deformation is proposed to describe peristalsis. In the context of the model the ability of a transporting system to perform autonomous peristaltic pumping is interpreted as the ability to propagate sustained waves of wall deformation. Piecewise-linear approximations of nonlinear functions are used to analytically demonstrate the existence of traveling-wave solutions. Explicit formulas are derived which relate the speed of self-sustained peristaltic waves to the rheological properties of the transporting vessel and the transported fluid. The results may contribute to the development of diagnostic and therapeutic procedures for cases of peristaltic motility disorders.

A numerical scheme to solve unstable boundary value problems

NASA Technical Reports Server (NTRS)

Kalnay Derivas, E.

1975-01-01

A new iterative scheme for solving boundary value problems is presented. It consists of the introduction of an artificial time dependence into a modified version of the system of equations. Then explicit forward integrations in time are followed by explicit integrations backwards in time. The method converges under much more general conditions than schemes based in forward time integrations (false transient schemes). In particular it can attain a steady state solution of an elliptical system of equations even if the solution is unstable, in which case other iterative schemes fail to converge. The simplicity of its use makes it attractive for solving large systems of nonlinear equations.

Solvent effects on the properties of hyperbranched polythiophenes.

PubMed

Torras, Juan; Zanuy, David; Aradilla, David; Alemán, Carlos

2016-09-21

The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i) calculations on minimum energy conformations using an implicit solvation model in combination with density functional theory (DFT) or time-dependent DFT (TD-DFT) methods; (ii) hybrid QM/MM calculations, in which the solute and solvent molecules are represented at the DFT level as point charges, respectively, on snapshots extracted from classical molecular dynamics (MD) simulations using explicit solvent molecules, and (iii) QM/MM-MD trajectories in which the solute is described at the DFT or TD-DFT level and the explicit solvent molecules are represented using classical force-fields. Calculations have been performed in dichloromethane, tetrahydrofuran and dimethylformamide. A comparison of the results obtained using the different approaches with the available experimental data indicates that the incorporation of effects associated with both the conformational dynamics of the dendrimer and the explicit solvent molecules is strictly necessary to satisfactorily reproduce the properties of the investigated systems. Accordingly, QM/MM-MD simulations are able to capture such effects providing a reliable description of electronic properties-conformational flexibility relationships in all-Th dendrimers.

A numerical spectral approach to solve the dislocation density transport equation

NASA Astrophysics Data System (ADS)

Djaka, K. S.; Taupin, V.; Berbenni, S.; Fressengeas, C.

2015-09-01

A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme.

Optimal Wastewater Loading under Conflicting Goals and Technology Limitations in a Riverine System.

PubMed

Rafiee, Mojtaba; Lyon, Steve W; Zahraie, Banafsheh; Destouni, Georgia; Jaafarzadeh, Nemat

2017-03-01

  This paper investigates a novel simulation-optimization (S-O) framework for identifying optimal treatment levels and treatment processes for multiple wastewater dischargers to rivers. A commonly used water quality simulation model, Qual2K, was linked to a Genetic Algorithm optimization model for exploration of relevant fuzzy objective-function formulations for addressing imprecision and conflicting goals of pollution control agencies and various dischargers. Results showed a dynamic flow dependence of optimal wastewater loading with good convergence to near global optimum. Explicit considerations of real-world technological limitations, which were developed here in a new S-O framework, led to better compromise solutions between conflicting goals than those identified within traditional S-O frameworks. The newly developed framework, in addition to being more technologically realistic, is also less complicated and converges on solutions more rapidly than traditional frameworks. This technique marks a significant step forward for development of holistic, riverscape-based approaches that balance the conflicting needs of the stakeholders.

Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.

PubMed

Calhoun, Jennifer R; Liu, Weixia; Spiegel, Katrin; Dal Peraro, Matteo; Klein, Michael L; Valentine, Kathleen G; Wand, A Joshua; DeGrado, William F

2008-02-01

We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distortions in the metal-ligand geometries at the active site. Unrestrained molecular dynamics using a nonbonded force field for the metal shell, followed by quantum mechanical/molecular mechanical dynamics of DFsc, were used to relax local frustrations at the dimetal site that were apparent in the initial NMR structure and provide a more realistic description of the structure. The MD model is consistent with NMR restraints, and in good agreement with the structural and functional properties expected for DF proteins. This work demonstrates that NMR structures of metalloproteins can be further refined using classical and first-principles molecular dynamics methods in the presence of explicit solvent to provide otherwise unavailable insight into the geometry of the metal center.

User's guide for the computer code COLTS for calculating the coupled laminar and turbulent flow over a Jovian entry probe

NASA Technical Reports Server (NTRS)

Kumar, A.; Graeves, R. A.

1980-01-01

A user's guide for a computer code 'COLTS' (Coupled Laminar and Turbulent Solutions) is provided which calculates the laminar and turbulent hypersonic flows with radiation and coupled ablation injection past a Jovian entry probe. Time-dependent viscous-shock-layer equations are used to describe the flow field. These equations are solved by an explicit, two-step, time-asymptotic finite-difference method. Eddy viscosity in the turbulent flow is approximated by a two-layer model. In all, 19 chemical species are used to describe the injection of carbon-phenolic ablator in the hydrogen-helium gas mixture. The equilibrium composition of the mixture is determined by a free-energy minimization technique. A detailed frequency dependence of the absorption coefficient for various species is considered to obtain the radiative flux. The code is written for a CDC-CYBER-203 computer and is capable of providing solutions for ablated probe shapes also.

Novel and general approach to linear filter design for contrast-to-noise ratio enhancement of magnetic resonance images with multiple interfering features in the scene

NASA Astrophysics Data System (ADS)

Soltanian-Zadeh, Hamid; Windham, Joe P.

1992-04-01

Maximizing the minimum absolute contrast-to-noise ratios (CNRs) between a desired feature and multiple interfering processes, by linear combination of images in a magnetic resonance imaging (MRI) scene sequence, is attractive for MRI analysis and interpretation. A general formulation of the problem is presented, along with a novel solution utilizing the simple and numerically stable method of Gram-Schmidt orthogonalization. We derive explicit solutions for the case of two interfering features first, then for three interfering features, and, finally, using a typical example, for an arbitrary number of interfering feature. For the case of two interfering features, we also provide simplified analytical expressions for the signal-to-noise ratios (SNRs) and CNRs of the filtered images. The technique is demonstrated through its applications to simulated and acquired MRI scene sequences of a human brain with a cerebral infarction. For these applications, a 50 to 100% improvement for the smallest absolute CNR is obtained.

Explicitly represented polygon wall boundary model for the explicit MPS method

NASA Astrophysics Data System (ADS)

Mitsume, Naoto; Yoshimura, Shinobu; Murotani, Kohei; Yamada, Tomonori

2015-05-01

This study presents an accurate and robust boundary model, the explicitly represented polygon (ERP) wall boundary model, to treat arbitrarily shaped wall boundaries in the explicit moving particle simulation (E-MPS) method, which is a mesh-free particle method for strong form partial differential equations. The ERP model expresses wall boundaries as polygons, which are explicitly represented without using the distance function. These are derived so that for viscous fluids, and with less computational cost, they satisfy the Neumann boundary condition for the pressure and the slip/no-slip condition on the wall surface. The proposed model is verified and validated by comparing computed results with the theoretical solution, results obtained by other models, and experimental results. Two simulations with complex boundary movements are conducted to demonstrate the applicability of the E-MPS method to the ERP model.

Analytical study of exact solutions of the nonlinear Korteweg-de Vries equation with space-time fractional derivatives

NASA Astrophysics Data System (ADS)

Liu, Jiangen; Zhang, Yufeng

2018-01-01

This paper gives an analytical study of dynamic behavior of the exact solutions of nonlinear Korteweg-de Vries equation with space-time local fractional derivatives. By using the improved (G‧ G )-expansion method, the explicit traveling wave solutions including periodic solutions, dark soliton solutions, soliton solutions and soliton-like solutions, are obtained for the first time. They can better help us further understand the physical phenomena and provide a strong basis. Meanwhile, some solutions are presented through 3D-graphs.

Time-domain simulation of constitutive relations for nonlinear acoustics including relaxation for frequency power law attenuation media modeling

NASA Astrophysics Data System (ADS)

Jiménez, Noé; Camarena, Francisco; Redondo, Javier; Sánchez-Morcillo, Víctor; Konofagou, Elisa E.

2015-10-01

We report a numerical method for solving the constitutive relations of nonlinear acoustics, where multiple relaxation processes are included in a generalized formulation that allows the time-domain numerical solution by an explicit finite differences scheme. Thus, the proposed physical model overcomes the limitations of the one-way Khokhlov-Zabolotskaya-Kuznetsov (KZK) type models and, due to the Lagrangian density is implicitly included in the calculation, the proposed method also overcomes the limitations of Westervelt equation in complex configurations for medical ultrasound. In order to model frequency power law attenuation and dispersion, such as observed in biological media, the relaxation parameters are fitted to both exact frequency power law attenuation/dispersion media and also empirically measured attenuation of a variety of tissues that does not fit an exact power law. Finally, a computational technique based on artificial relaxation is included to correct the non-negligible numerical dispersion of the finite difference scheme, and, on the other hand, improve stability trough artificial attenuation when shock waves are present. This technique avoids the use of high-order finite-differences schemes leading to fast calculations. The present algorithm is especially suited for practical configuration where spatial discontinuities are present in the domain (e.g. axisymmetric domains or zero normal velocity boundary conditions in general). The accuracy of the method is discussed by comparing the proposed simulation solutions to one dimensional analytical and k-space numerical solutions.

Time-Dependent Parabolic Finite Difference Formulation for Harmonic Sound Propagation in a Two-Dimensional Duct with Flow

NASA Technical Reports Server (NTRS)

Kreider, Kevin L.; Baumeister, Kenneth J.

1996-01-01

An explicit finite difference real time iteration scheme is developed to study harmonic sound propagation in aircraft engine nacelles. To reduce storage requirements for future large 3D problems, the time dependent potential form of the acoustic wave equation is used. To insure that the finite difference scheme is both explicit and stable for a harmonic monochromatic sound field, a parabolic (in time) approximation is introduced to reduce the order of the governing equation. The analysis begins with a harmonic sound source radiating into a quiescent duct. This fully explicit iteration method then calculates stepwise in time to obtain the 'steady state' harmonic solutions of the acoustic field. For stability, applications of conventional impedance boundary conditions requires coupling to explicit hyperbolic difference equations at the boundary. The introduction of the time parameter eliminates the large matrix storage requirements normally associated with frequency domain solutions, and time marching attains the steady-state quickly enough to make the method favorable when compared to frequency domain methods. For validation, this transient-frequency domain method is applied to sound propagation in a 2D hard wall duct with plug flow.

Flory-type theories of polymer chains under different external stimuli

NASA Astrophysics Data System (ADS)

Budkov, Yu A.; Kiselev, M. G.

2018-01-01

In this Review, we present a critical analysis of various applications of the Flory-type theories to a theoretical description of the conformational behavior of single polymer chains in dilute polymer solutions under a few external stimuli. Different theoretical models of flexible polymer chains in the supercritical fluid are discussed and analysed. Different points of view on the conformational behavior of the polymer chain near the liquid-gas transition critical point of the solvent are presented. A theoretical description of the co-solvent-induced coil-globule transitions within the implicit-solvent-explicit-co-solvent models is discussed. Several explicit-solvent-explicit-co-solvent theoretical models of the coil-to-globule-to-coil transition of the polymer chain in a mixture of good solvents (co-nonsolvency) are analysed and compared with each other. Finally, a new theoretical model of the conformational behavior of the dielectric polymer chain under the external constant electric field in the dilute polymer solution with an explicit account for the many-body dipole correlations is discussed. The polymer chain collapse induced by many-body dipole correlations of monomers in the context of statistical thermodynamics of dielectric polymers is analysed.

A field comparison of multiple techniques to quantify groundwater - surface-water interactions

USGS Publications Warehouse

González-Pinzón, Ricardo; Ward, Adam S; Hatch, Christine E; Wlostowski, Adam N; Singha, Kamini; Gooseff, Michael N.; Haggerty, Roy; Harvey, Judson; Cirpka, Olaf A; Brock, James T

2015-01-01

Groundwater–surface-water (GW-SW) interactions in streams are difficult to quantify because of heterogeneity in hydraulic and reactive processes across a range of spatial and temporal scales. The challenge of quantifying these interactions has led to the development of several techniques, from centimeter-scale probes to whole-system tracers, including chemical, thermal, and electrical methods. We co-applied conservative and smart reactive solute-tracer tests, measurement of hydraulic heads, distributed temperature sensing, vertical profiles of solute tracer and temperature in the stream bed, and electrical resistivity imaging in a 450-m reach of a 3rd-order stream. GW-SW interactions were not spatially expansive, but were high in flux through a shallow hyporheic zone surrounding the reach. NaCl and resazurin tracers suggested different surface–subsurface exchange patterns in the upper ⅔ and lower ⅓ of the reach. Subsurface sampling of tracers and vertical thermal profiles quantified relatively high fluxes through a 10- to 20-cm deep hyporheic zone with chemical reactivity of the resazurin tracer indicated at 3-, 6-, and 9-cm sampling depths. Monitoring of hydraulic gradients along transects with MINIPOINT streambed samplers starting ∼40 m from the stream indicated that groundwater discharge prevented development of a larger hyporheic zone, which progressively decreased from the stream thalweg toward the banks. Distributed temperature sensing did not detect extensive inflow of ground water to the stream, and electrical resistivity imaging showed limited large-scale hyporheic exchange. We recommend choosing technique(s) based on: 1) clear definition of the questions to be addressed (physical, biological, or chemical processes), 2) explicit identification of the spatial and temporal scales to be covered and those required to provide an appropriate context for interpretation, and 3) maximizing generation of mechanistic understanding and reducing costs of implementing multiple techniques through collaborative research.

Soliton polarization rotation in fiber lasers

NASA Astrophysics Data System (ADS)

Afanasjev, V. V.

1995-02-01

I have found the approximate analytical solution in explicit form for a vector soliton with an arbitrary component ratio. My solution describes the dependence of soliton intensity on polarization angle and also nonlinear polarization rotation. The analytical results agree well with the numerical simulations.

A review on symmetries for certain Aedes aegypti models

NASA Astrophysics Data System (ADS)

Freire, Igor Leite; Torrisi, Mariano

2015-04-01

We summarize our results related with mathematical modeling of Aedes aegypti and its Lie symmetries. Moreover, some explicit, group-invariant solutions are also shown. Weak equivalence transformations of more general reaction diffusion systems are also considered. New classes of solutions are obtained.

The role of optimization in the next generation of computer-based design tools

NASA Technical Reports Server (NTRS)

Rogan, J. Edward

1989-01-01

There is a close relationship between design optimization and the emerging new generation of computer-based tools for engineering design. With some notable exceptions, the development of these new tools has not taken full advantage of recent advances in numerical design optimization theory and practice. Recent work in the field of design process architecture has included an assessment of the impact of next-generation computer-based design tools on the design process. These results are summarized, and insights into the role of optimization in a design process based on these next-generation tools are presented. An example problem has been worked out to illustrate the application of this technique. The example problem - layout of an aircraft main landing gear - is one that is simple enough to be solved by many other techniques. Although the mathematical relationships describing the objective function and constraints for the landing gear layout problem can be written explicitly and are quite straightforward, an approximation technique has been used in the solution of this problem that can just as easily be applied to integrate supportability or producibility assessments using theory of measurement techniques into the design decision-making process.

Development and acceleration of unstructured mesh-based cfd solver

NASA Astrophysics Data System (ADS)

Emelyanov, V.; Karpenko, A.; Volkov, K.

2017-06-01

The study was undertaken as part of a larger effort to establish a common computational fluid dynamics (CFD) code for simulation of internal and external flows and involves some basic validation studies. The governing equations are solved with ¦nite volume code on unstructured meshes. The computational procedure involves reconstruction of the solution in each control volume and extrapolation of the unknowns to find the flow variables on the faces of control volume, solution of Riemann problem for each face of the control volume, and evolution of the time step. The nonlinear CFD solver works in an explicit time-marching fashion, based on a three-step Runge-Kutta stepping procedure. Convergence to a steady state is accelerated by the use of geometric technique and by the application of Jacobi preconditioning for high-speed flows, with a separate low Mach number preconditioning method for use with low-speed flows. The CFD code is implemented on graphics processing units (GPUs). Speedup of solution on GPUs with respect to solution on central processing units (CPU) is compared with the use of different meshes and different methods of distribution of input data into blocks. The results obtained provide promising perspective for designing a GPU-based software framework for applications in CFD.

Explicit role of ionic strength in retention behavior of polystyrene latex particles in sedimentation field-flow fractionation: Slip boundary model.

PubMed

Rah, Kyunil; Han, Sujeong; Choi, Jaeyeong; Eum, Chul Hun; Lee, Seungho

2017-12-15

We investigate an explicit role of the ionic strength in the retention behaviors of polystyrene (PS) latex particles in sedimentation field-flow fractionation (SdFFF) by hinging upon the retention theory recently developed [1] asR=(R o +v b * )/(1+v b * ). Here R is an experimental retention ratio, and R o is the analytical expression of the standard retention theory based on the parabolic flow velocity. The reduced boundary velocityv b * is expressed in terms of the ionic strength I of the carrier liquid as v b * =v b,o * /(1+εI), where v b,o * =0.070and ε=60 mM -1 for all the PS latex systems under investigation. We then apply this to study the explicit ionic strength effect on the retention behaviors of PS beads of 200, 300, 400, and 500nm, respectively. As a primary result, the strong dependence of the retention ratio on the ionic strength can be quantitatively accounted for in an excellent accuracy: The slip effect at the channel surface is significant, particularly when I≲0.5mM, without showing any distinguishable dependence on the specific additives to control I, such as FL-70, SDS, NaNO 3 , and NaN 3 . Based on the present study, we put forward an experimental means to estimate the ionic strength of an aqueous solution using an FFF technique. Copyright © 2017. Published by Elsevier B.V.

A hybridized method for computing high-Reynolds-number hypersonic flow about blunt bodies

NASA Technical Reports Server (NTRS)

Weilmuenster, K. J.; Hamilton, H. H., II

1979-01-01

A hybridized method for computing the flow about blunt bodies is presented. In this method the flow field is split into its viscid and inviscid parts. The forebody flow field about a parabolic body is computed. For the viscous solution, the Navier-Stokes equations are solved on orthogonal parabolic coordinates using explicit finite differencing. The inviscid flow is determined by using a Moretti type scheme in which the Euler equations are solved, using explicit finite differences, on a nonorthogonal coordinate system which uses the bow shock as an outer boundary. The two solutions are coupled along a common data line and are marched together in time until a converged solution is obtained. Computed results, when compared with experimental and analytical results, indicate the method works well over a wide range of Reynolds numbers and Mach numbers.

Solutions for the conductivity of multi-coated spheres and spherically symmetric inclusion problems

NASA Astrophysics Data System (ADS)

Pham, Duc Chinh

2018-02-01

Variational results on the macroscopic conductivity (thermal, electrical, etc.) of the multi-coated sphere assemblage have been used to derive the explicit expression of the respective field (thermal, electrical, etc.) within the spheres in d dimensions (d=2,3). A differential substitution approach has been developed to construct various explicit expressions or determining equations for the effective spherically symmetric inclusion problems, which include those with radially variable conductivity, different radially variable transverse and normal conductivities, and those involving imperfect interfaces, in d dimensions. When the volume proportion of the outermost spherical shell increases toward 1, one obtains the respective exact results for the most important specific cases: the dilute solutions for the compound inhomogeneities suspended in a major matrix phase. Those dilute solution results are also needed for other effective medium approximation schemes.

Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

PubMed

Xiao, Li; Luo, Ray

2017-12-07

We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

Solution to the Problems of the Sustainable Development Management

NASA Astrophysics Data System (ADS)

Rusko, Miroslav; Procházková, Dana

2011-01-01

The paper shows that environment is one of the basic public assets of a human system, and it must be therefore specially protected. According to our present knowledge, the sustainability is necessary for all human systems and it is necessary to invoke the sustainable development principles in all human system assets. Sustainable development is understood as a development that does not erode ecological, social or politic systems on which it depends, but it explicitly approves ecological limitation under the economic activity frame and it has full comprehension for support of human needs. The paper summarises the conditions for sustainable development, tools, methods and techniques to solve the environmental problems and the tasks of executive governance in the environmental segment.

The weak coupling limit as a quantum functional central limit

NASA Astrophysics Data System (ADS)

Accardi, L.; Frigerio, A.; Lu, Y. G.

1990-08-01

We show that, in the weak coupling limit, the laser model process converges weakly in the sense of the matrix elements to a quantum diffusion whose equation is explicitly obtained. We prove convergence, in the same sense, of the Heisenberg evolution of an observable of the system to the solution of a quantum Langevin equation. As a corollary of this result, via the quantum Feynman-Kac technique, one can recover previous results on the quantum master equation for reduced evolutions of open systems. When applied to some particular model (e.g. the free Boson gas) our results allow to interpret the Lamb shift as an Ito correction term and to express the pumping rates in terms of quantities related to the original Hamiltonian model.

Smoothing and the second law

NASA Technical Reports Server (NTRS)

Merriam, Marshal L.

1986-01-01

The technique of obtaining second order, oscillation free, total variation diminishing (TVD), scalar difference schemes by adding a limited diffusion flux (smoothing) to a second order centered scheme is explored. It is shown that such schemes do not always converge to the correct physical answer. The approach presented here is to construct schemes that numerically satisfy the second law of thermodynamics on a cell by cell basis. Such schemes can only converge to the correct physical solution and in some cases can be shown to be TVD. An explicit scheme with this property and second order spatial accuracy was found to have an extremely restrictive time step limitation (Delta t less than Delta x squared). Switching to an implicit scheme removed the time step limitation.

Explicit solution techniques for impact with contact constraints

NASA Technical Reports Server (NTRS)

Mccarty, Robert E.

1993-01-01

Modern military aircraft transparency systems, windshields and canopies, are complex systems which must meet a large and rapidly growing number of requirements. Many of these transparency system requirements are conflicting, presenting difficult balances which must be achieved. One example of a challenging requirements balance or trade is shaping for stealth versus aircrew vision. The large number of requirements involved may be grouped in a variety of areas including man-machine interface; structural integration with the airframe; combat hazards; environmental exposures; and supportability. Some individual requirements by themselves pose very difficult, severely nonlinear analysis problems. One such complex problem is that associated with the dynamic structural response resulting from high energy bird impact. An improved analytical capability for soft-body impact simulation was developed.

Explicit solution techniques for impact with contact constraints

NASA Astrophysics Data System (ADS)

McCarty, Robert E.

1993-08-01

Modern military aircraft transparency systems, windshields and canopies, are complex systems which must meet a large and rapidly growing number of requirements. Many of these transparency system requirements are conflicting, presenting difficult balances which must be achieved. One example of a challenging requirements balance or trade is shaping for stealth versus aircrew vision. The large number of requirements involved may be grouped in a variety of areas including man-machine interface; structural integration with the airframe; combat hazards; environmental exposures; and supportability. Some individual requirements by themselves pose very difficult, severely nonlinear analysis problems. One such complex problem is that associated with the dynamic structural response resulting from high energy bird impact. An improved analytical capability for soft-body impact simulation was developed.

Solutions and debugging for data consistency in multiprocessors with noncoherent caches

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

Bernstein, D.; Mendelson, B.; Breternitz, M. Jr.

1995-02-01

We analyze two important problems that arise in shared-memory multiprocessor systems. The stale data problem involves ensuring that data items in local memory of individual processors are current, independent of writes done by other processors. False sharing occurs when two processors have copies of the same shared data block but update different portions of the block. The false sharing problem involves guaranteeing that subsequent writes are properly combined. In modern architectures these problems are usually solved in hardware, by exploiting mechanisms for hardware controlled cache consistency. This leads to more expensive and nonscalable designs. Therefore, we are concentrating on softwaremore » methods for ensuring cache consistency that would allow for affordable and scalable multiprocessing systems. Unfortunately, providing software control is nontrivial, both for the compiler writer and for the application programmer. For this reason we are developing a debugging environment that will facilitate the development of compiler-based techniques and will help the programmer to tune his or her application using explicit cache management mechanisms. We extend the notion of a race condition for IBM Shared Memory System POWER/4, taking into consideration its noncoherent caches, and propose techniques for detection of false sharing problems. Identification of the stale data problem is discussed as well, and solutions are suggested.« less

Exact solutions of massive gravity in three dimensions

NASA Astrophysics Data System (ADS)

Chakhad, Mohamed

In recent years, there has been an upsurge in interest in three-dimensional theories of gravity. In particular, two theories of massive gravity in three dimensions hold strong promise in the search for fully consistent theories of quantum gravity, an understanding of which will shed light on the problems of quantum gravity in four dimensions. One of these theories is the "old" third-order theory of topologically massive gravity (TMG) and the other one is a "new" fourth-order theory of massive gravity (NMG). Despite this increase in research activity, the problem of finding and classifying solutions of TMG and NMG remains a wide open area of research. In this thesis, we provide explicit new solutions of massive gravity in three dimensions and suggest future directions of research. These solutions belong to the Kundt class of spacetimes. A systematic analysis of the Kundt solutions with constant scalar polynomial curvature invariants provides a glimpse of the structure of the spaces of solutions of the two theories of massive gravity. We also find explicit solutions of topologically massive gravity whose scalar polynomial curvature invariants are not all constant, and these are the first such solutions. A number of properties of Kundt solutions of TMG and NMG, such as an identification of solutions which lie at the intersection of the full nonlinear and linearized theories, are also derived.

Gravitational Instantons and Minimal Surfaces

NASA Astrophysics Data System (ADS)

Nutku, Y.

1996-12-01

We show that for every minimal surface in E3 there is a gravitational instanton, an exact solution of the Einstein field equations with Euclidean signature and anti-self-dual curvature. The explicit metric establishing this correspondence is presented and a new class of exact solutions are obtained.

Explicit solution of integrated 1 - exp equation for predicting accumulation and decline of concentrations for drugs obeying nonlinear saturation kinetics.

PubMed

Keller, Frieder; Hartmann, Bertram; Czock, David

2009-12-01

To describe nonlinear, saturable pharmacokinetics, the Michaelis-Menten equation is frequently used. However, the Michaelis-Menten equation has no integrated solution for concentrations but only for the time factor. Application of the Lambert W function was proposed recently to obtain an integrated solution of the Michaelis-Menten equation. As an alternative to the Michaelis-Menten equation, a 1 - exp equation has been used to describe saturable kinetics, with the advantage that the integrated 1 - exp equation has an explicit solution for concentrations. We used the integrated 1 - exp equation to predict the accumulation kinetics and the nonlinear concentration decline for a proposed fictive drug. In agreement with the recently proposed method, we found that for the integrated 1 - exp equation no steady state is obtained if the maximum rate of change in concentrations (Vmax) within interval (Tau) is less than the difference between peak and trough concentrations (Vmax x Tau < C peak - C trough).

Energy, momentum, and angular momentum of sound pulses.

PubMed

Lekner, John

2017-12-01

Pulse solutions of the wave equation can be expressed as superpositions of scalar monochromatic beam wavefunctions (solutions of the Helmholtz equation). This formulation leads to causal (unidirectional) propagation, in contrast to all currently known closed-form solutions of the wave equation. Application is made to the evaluation of the energy, momentum, and angular momentum of acoustic pulses, as integrals over the beam and pulse weight functions. Equivalence is established between integration over space of the energy, momentum, and angular momentum densities, and integration over the wavevector weight function. The inequality linking the total energy and the total momentum is made explicit in terms of the weight function formulation. It is shown that a general pulse can be viewed as a superposition of phonons, each with energy ℏck, z component of momentum ℏq, and z component of angular momentum ℏm. A closed-form solution of the wave equation is found, which is localized and causal, and its energy and momentum are evaluated explicitly.

Numerical study of the flow in a three-dimensional thermally driven cavity

NASA Astrophysics Data System (ADS)

Rauwoens, Pieter; Vierendeels, Jan; Merci, Bart

2008-06-01

Solutions for the fully compressible Navier-Stokes equations are presented for the flow and temperature fields in a cubic cavity with large horizontal temperature differences. The ideal-gas approximation for air is assumed and viscosity is computed using Sutherland's law. The three-dimensional case forms an extension of previous studies performed on a two-dimensional square cavity. The influence of imposed boundary conditions in the third dimension is investigated as a numerical experiment. Comparison is made between convergence rates in case of periodic and free-slip boundary conditions. Results with no-slip boundary conditions are presented as well. The effect of the Rayleigh number is studied. Results are computed using a finite volume method on a structured, collocated grid. An explicit third-order discretization for the convective part and an implicit central discretization for the acoustic part and for the diffusive part are used. To stabilize the scheme an artificial dissipation term for the pressure and the temperature is introduced. The discrete equations are solved using a time-marching method with restrictions on the timestep corresponding to the explicit parts of the solver. Multigrid is used as acceleration technique.

An interactive Bayesian geostatistical inverse protocol for hydraulic tomography

USGS Publications Warehouse

Fienen, Michael N.; Clemo, Tom; Kitanidis, Peter K.

2008-01-01

Hydraulic tomography is a powerful technique for characterizing heterogeneous hydrogeologic parameters. An explicit trade-off between characterization based on measurement misfit and subjective characterization using prior information is presented. We apply a Bayesian geostatistical inverse approach that is well suited to accommodate a flexible model with the level of complexity driven by the data and explicitly considering uncertainty. Prior information is incorporated through the selection of a parameter covariance model characterizing continuity and providing stability. Often, discontinuities in the parameter field, typically caused by geologic contacts between contrasting lithologic units, necessitate subdivision into zones across which there is no correlation among hydraulic parameters. We propose an interactive protocol in which zonation candidates are implied from the data and are evaluated using cross validation and expert knowledge. Uncertainty introduced by limited knowledge of dynamic regional conditions is mitigated by using drawdown rather than native head values. An adjoint state formulation of MODFLOW-2000 is used to calculate sensitivities which are used both for the solution to the inverse problem and to guide protocol decisions. The protocol is tested using synthetic two-dimensional steady state examples in which the wells are located at the edge of the region of interest.

Free vibration of functionally graded beams and frameworks using the dynamic stiffness method

NASA Astrophysics Data System (ADS)

Banerjee, J. R.; Ananthapuvirajah, A.

2018-05-01

The free vibration analysis of functionally graded beams (FGBs) and frameworks containing FGBs is carried out by applying the dynamic stiffness method and deriving the elements of the dynamic stiffness matrix in explicit algebraic form. The usually adopted rule that the material properties of the FGB vary continuously through the thickness according to a power law forms the fundamental basis of the governing differential equations of motion in free vibration. The differential equations are solved in closed analytical form when the free vibratory motion is harmonic. The dynamic stiffness matrix is then formulated by relating the amplitudes of forces to those of the displacements at the two ends of the beam. Next, the explicit algebraic expressions for the dynamic stiffness elements are derived with the help of symbolic computation. Finally the Wittrick-Williams algorithm is applied as solution technique to solve the free vibration problems of FGBs with uniform cross-section, stepped FGBs and frameworks consisting of FGBs. Some numerical results are validated against published results, but in the absence of published results for frameworks containing FGBs, consistency checks on the reliability of results are performed. The paper closes with discussion of results and conclusions.

Comparisons of time explicit hybrid kinetic-fluid code Architect for Plasma Wakefield Acceleration with a full PIC code

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

Massimo, F., E-mail: francesco.massimo@ensta-paristech.fr; Dipartimento SBAI, Università di Roma “La Sapienza“, Via A. Scarpa 14, 00161 Roma; Atzeni, S.

Architect, a time explicit hybrid code designed to perform quick simulations for electron driven plasma wakefield acceleration, is described. In order to obtain beam quality acceptable for applications, control of the beam-plasma-dynamics is necessary. Particle in Cell (PIC) codes represent the state-of-the-art technique to investigate the underlying physics and possible experimental scenarios; however PIC codes demand the necessity of heavy computational resources. Architect code substantially reduces the need for computational resources by using a hybrid approach: relativistic electron bunches are treated kinetically as in a PIC code and the background plasma as a fluid. Cylindrical symmetry is assumed for themore » solution of the electromagnetic fields and fluid equations. In this paper both the underlying algorithms as well as a comparison with a fully three dimensional particle in cell code are reported. The comparison highlights the good agreement between the two models up to the weakly non-linear regimes. In highly non-linear regimes the two models only disagree in a localized region, where the plasma electrons expelled by the bunch close up at the end of the first plasma oscillation.« less

Rogue waves in the multicomponent Mel'nikov system and multicomponent Schrödinger-Boussinesq system

NASA Astrophysics Data System (ADS)

Sun, Baonan; Lian, Zhan

2018-02-01

By virtue of the bilinear method and the KP hierarchy reduction technique, exact explicit rational solutions of the multicomponent Mel'nikov equation and the multicomponent Schrödinger-Boussinesq equation are constructed, which contain multicomponent short waves and single-component long wave. For the multicomponent Mel'nikov equation, the fundamental rational solutions possess two different behaviours: lump and rogue wave. It is shown that the fundamental (simplest) rogue waves are line localised waves which arise from the constant background with a line profile and then disappear into the constant background again. The fundamental line rogue waves can be classified into three: bright, intermediate and dark line rogue waves. Two subclasses of non-fundamental rogue waves, i.e., multirogue waves and higher-order rogue waves are discussed. The multirogue waves describe interaction of several fundamental line rogue waves, in which interesting wave patterns appear in the intermediate time. Higher-order rogue waves exhibit dynamic behaviours that the wave structures start from lump and then retreat back to it. Moreover, by taking the parameter constraints further, general higher-order rogue wave solutions for the multicomponent Schrödinger-Boussinesq system are generated.

Transport of reacting solutes subject to a moving dissolution boundary: Numerical methods and solutions

USGS Publications Warehouse

Willis, Catherine; Rubin, Jacob

1987-01-01

A moving boundary problem which arises during transport with precipitation-dissolution reactions is solved by three different numerical methods. Two of these methods (one explicit and one implicit) are based on an integral formulation of mass balance and lead to an approximation of a weak solution. These methods are compared to a front-tracking scheme. Although the two approaches are conceptually different, the numerical solutions showed good agreement. As the ratio of dispersion to convection decreases, the methods based on the integral formulation become computationally more efficient. Specific reactions were modeled to examine the dependence of the system on the physical and chemical parameters. Although the water flow rate does not explicitly appear in the equation for the velocity of the moving boundary, the speed of the boundary depends more on the flux rate than on the dispersion coefficient. The discontinuity in the gradient of the solute concentration profile at the boundary increases with convection and with the initial concentration of the mineral. Our implicit method is extended to allow participation of the solutes in complexation reactions as well as the precipitation-dissolution reaction. This extension is easily made and does not change the basic method.

Explicitly computing geodetic coordinates from Cartesian coordinates

NASA Astrophysics Data System (ADS)

Zeng, Huaien

2013-04-01

This paper presents a new form of quartic equation based on Lagrange's extremum law and a Groebner basis under the constraint that the geodetic height is the shortest distance between a given point and the reference ellipsoid. A very explicit and concise formulae of the quartic equation by Ferrari's line is found, which avoids the need of a good starting guess for iterative methods. A new explicit algorithm is then proposed to compute geodetic coordinates from Cartesian coordinates. The convergence region of the algorithm is investigated and the corresponding correct solution is given. Lastly, the algorithm is validated with numerical experiments.

X-ray solution scattering combined with computation characterizing protein folds and multiple conformational states : computation and application.

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

Yang, S.; Park, S.; Makowski, L.

Small angle X-ray scattering (SAXS) is an increasingly powerful technique to characterize the structure of biomolecules in solution. We present a computational method for accurately and efficiently computing the solution scattering curve from a protein with dynamical fluctuations. The method is built upon a coarse-grained (CG) representation of the protein. This CG approach takes advantage of the low-resolution character of solution scattering. It allows rapid determination of the scattering pattern from conformations extracted from CG simulations to obtain scattering characterization of the protein conformational landscapes. Important elements incorporated in the method include an effective residue-based structure factor for each aminomore » acid, an explicit treatment of the hydration layer at the surface of the protein, and an ensemble average of scattering from all accessible conformations to account for macromolecular flexibility. The CG model is calibrated and illustrated to accurately reproduce the experimental scattering curve of Hen egg white lysozyme. We then illustrate the computational method by calculating the solution scattering pattern of several representative protein folds and multiple conformational states. The results suggest that solution scattering data, when combined with a reliable computational method, have great potential for a better structural description of multi-domain complexes in different functional states, and for recognizing structural folds when sequence similarity to a protein of known structure is low. Possible applications of the method are discussed.« less

Transient modeling/analysis of hyperbolic heat conduction problems employing mixed implicit-explicit alpha method

NASA Technical Reports Server (NTRS)

Tamma, Kumar K.; D'Costa, Joseph F.

1991-01-01

This paper describes the evaluation of mixed implicit-explicit finite element formulations for hyperbolic heat conduction problems involving non-Fourier effects. In particular, mixed implicit-explicit formulations employing the alpha method proposed by Hughes et al. (1987, 1990) are described for the numerical simulation of hyperbolic heat conduction models, which involves time-dependent relaxation effects. Existing analytical approaches for modeling/analysis of such models involve complex mathematical formulations for obtaining closed-form solutions, while in certain numerical formulations the difficulties include severe oscillatory solution behavior (which often disguises the true response) in the vicinity of the thermal disturbances, which propagate with finite velocities. In view of these factors, the alpha method is evaluated to assess the control of the amount of numerical dissipation for predicting the transient propagating thermal disturbances. Numerical test models are presented, and pertinent conclusions are drawn for the mixed-time integration simulation of hyperbolic heat conduction models involving non-Fourier effects.

Eighth-order explicit two-step hybrid methods with symmetric nodes and weights for solving orbital and oscillatory IVPs

NASA Astrophysics Data System (ADS)

Franco, J. M.; Rández, L.

The construction of new two-step hybrid (TSH) methods of explicit type with symmetric nodes and weights for the numerical integration of orbital and oscillatory second-order initial value problems (IVPs) is analyzed. These methods attain algebraic order eight with a computational cost of six or eight function evaluations per step (it is one of the lowest costs that we know in the literature) and they are optimal among the TSH methods in the sense that they reach a certain order of accuracy with minimal cost per step. The new TSH schemes also have high dispersion and dissipation orders (greater than 8) in order to be adapted to the solution of IVPs with oscillatory solutions. The numerical experiments carried out with several orbital and oscillatory problems show that the new eighth-order explicit TSH methods are more efficient than other standard TSH or Numerov-type methods proposed in the scientific literature.

Robinson-Trautman solution with scalar hair

NASA Astrophysics Data System (ADS)

Tahamtan, T.; Svítek, O.

2015-05-01

The explicit Robinson-Trautman solution with a minimally coupled free scalar field is derived and analyzed. It is shown that this solution contains curvature singularity, which is initially naked but later enveloped by the horizon. We use the quasilocal horizon definition and prove its existence in later retarded times using sub- and supersolution method combined with growth estimates. We show that the solution is generally of algebraic type II but reduces to type D in spherical symmetry.

Second-order accurate nonoscillatory schemes for scalar conservation laws

NASA Technical Reports Server (NTRS)

Huynh, Hung T.

1989-01-01

Explicit finite difference schemes for the computation of weak solutions of nonlinear scalar conservation laws is presented and analyzed. These schemes are uniformly second-order accurate and nonoscillatory in the sense that the number of extrema of the discrete solution is not increasing in time.

Separation of Variables and Superintegrability; The symmetry of solvable systems

NASA Astrophysics Data System (ADS)

Kalnins, Ernest G.; Kress, Jonathan M.; Miller, Willard, Jr.

2018-06-01

Separation of variables methods for solving partial differential equations are of immense theoretical and practical importance in mathematical physics. They are the most powerful tool known for obtaining explicit solutions of the partial differential equations of mathematical physics. The purpose of this book is to give an up-to-date presentation of the theory of separation of variables and its relation to superintegrability. Collating and presenting it in a unified, updated and a more accessible manner, the results scattered in the literature that the authors have prepared is an invaluable resource for mathematicians and mathematical physicists in particular, as well as science, engineering, geological and biological researchers interested in explicit solutions.

Numerical stability of an explicit finite difference scheme for the solution of transient conduction in composite media

NASA Technical Reports Server (NTRS)

Campbell, W.

1981-01-01

A theoretical evaluation of the stability of an explicit finite difference solution of the transient temperature field in a composite medium is presented. The grid points of the field are assumed uniformly spaced, and media interfaces are either vertical or horizontal and pass through grid points. In addition, perfect contact between different media (infinite interfacial conductance) is assumed. A finite difference form of the conduction equation is not valid at media interfaces; therefore, heat balance forms are derived. These equations were subjected to stability analysis, and a computer graphics code was developed that permitted determination of a maximum time step for a given grid spacing.

Process description language: an experiment in robust programming for manufacturing systems

NASA Astrophysics Data System (ADS)

Spooner, Natalie R.; Creak, G. Alan

1998-10-01

Maintaining stable, robust, and consistent software is difficult in face of the increasing rate of change of customers' preferences, materials, manufacturing techniques, computer equipment, and other characteristic features of manufacturing systems. It is argued that software is commonly difficult to keep up to date because many of the implications of these changing features on software details are obscure. A possible solution is to use a software generation system in which the transformation of system properties into system software is made explicit. The proposed generation system stores the system properties, such as machine properties, product properties and information on manufacturing techniques, in databases. As a result this information, on which system control is based, can also be made available to other programs. In particular, artificial intelligence programs such as fault diagnosis programs, can benefit from using the same information as the control system, rather than a separate database which must be developed and maintained separately to ensure consistency. Experience in developing a simplified model of such a system is presented.

A theoretical framework for modeling dilution enhancement of non-reactive solutes in heterogeneous porous media.

PubMed

de Barros, F P J; Fiori, A; Boso, F; Bellin, A

2015-01-01

Spatial heterogeneity of the hydraulic properties of geological porous formations leads to erratically shaped solute clouds, thus increasing the edge area of the solute body and augmenting the dilution rate. In this study, we provide a theoretical framework to quantify dilution of a non-reactive solute within a steady state flow as affected by the spatial variability of the hydraulic conductivity. Embracing the Lagrangian concentration framework, we obtain explicit semi-analytical expressions for the dilution index as a function of the structural parameters of the random hydraulic conductivity field, under the assumptions of uniform-in-the-average flow, small injection source and weak-to-mild heterogeneity. Results show how the dilution enhancement of the solute cloud is strongly dependent on both the statistical anisotropy ratio and the heterogeneity level of the porous medium. The explicit semi-analytical solution also captures the temporal evolution of the dilution rate; for the early- and late-time limits, the proposed solution recovers previous results from the literature, while at intermediate times it reflects the increasing interplay between large-scale advection and local-scale dispersion. The performance of the theoretical framework is verified with high resolution numerical results and successfully tested against the Cape Cod field data. Copyright © 2015 Elsevier B.V. All rights reserved.

Asymptotics of a Class of Solutions to the Cylindrical Toda Equations

NASA Astrophysics Data System (ADS)

Tracy, Craig A.; Widom, Harold

The small t asymptotics of a class of solutions to the 2D cylindrical Toda equations is computed. The solutions, , have the representation where Kk$ are integral operators. This class includes the n-periodic cylindrical Toda equations. For n=2 our results reduce to the previously computed asymptotics of the 2D radial sinh-Gordon equation and for n=3 (and with an additional symmetry constraint) they reduce to earlier results for the radial Bullough-Dodd equation. Both of these special cases are examples of Painlevé III and have arisen in various applications. The asymptotics of are derived by computing the small t asymptotics where explicit formulas are given for the quantities ak and bk. The method consists of showing that the resolvent operator of Kk has an approximation in terms of resolvents of certain Wiener-Hopf operators, for which there are explicit integral formulas.

A solution to the surface intersection problem. [Boolean functions in geometric modeling

NASA Technical Reports Server (NTRS)

Timer, H. G.

1977-01-01

An application-independent geometric model within a data base framework should support the use of Boolean operators which allow the user to construct a complex model by appropriately combining a series of simple models. The use of these operators leads to the concept of implicitly and explicitly defined surfaces. With an explicitly defined model, the surface area may be computed by simply summing the surface areas of the bounding surfaces. For an implicitly defined model, the surface area computation must deal with active and inactive regions. Because the surface intersection problem involves four unknowns and its solution is a space curve, the parametric coordinates of each surface must be determined as a function of the arc length. Various subproblems involved in the general intersection problem are discussed, and the mathematical basis for their solution is presented along with a program written in FORTRAN IV for implementation on the IBM 370 TSO system.

An explicit mixed numerical method for mesoscale model

NASA Technical Reports Server (NTRS)

Hsu, H.-M.

1981-01-01

A mixed numerical method has been developed for mesoscale models. The technique consists of a forward difference scheme for time tendency terms, an upstream scheme for advective terms, and a central scheme for the other terms in a physical system. It is shown that the mixed method is conditionally stable and highly accurate for approximating the system of either shallow-water equations in one dimension or primitive equations in three dimensions. Since the technique is explicit and two time level, it conserves computer and programming resources.

Using a Delphi Technique to Seek Consensus Regarding Definitions, Descriptions and Classification of Terms Related to Implicit and Explicit Forms of Motor Learning

PubMed Central

Kleynen, Melanie; Braun, Susy M.; Bleijlevens, Michel H.; Lexis, Monique A.; Rasquin, Sascha M.; Halfens, Jos; Wilson, Mark R.; Beurskens, Anna J.; Masters, Rich S. W.

2014-01-01

Background Motor learning is central to domains such as sports and rehabilitation; however, often terminologies are insufficiently uniform to allow effective sharing of experience or translation of knowledge. A study using a Delphi technique was conducted to ascertain level of agreement between experts from different motor learning domains (i.e., therapists, coaches, researchers) with respect to definitions and descriptions of a fundamental conceptual distinction within motor learning, namely implicit and explicit motor learning. Methods A Delphi technique was embedded in multiple rounds of a survey designed to collect and aggregate informed opinions of 49 international respondents with expertise related to motor learning. The survey was administered via an online survey program and accompanied by feedback after each round. Consensus was considered to be reached if ≥70% of the experts agreed on a topic. Results Consensus was reached with respect to definitions of implicit and explicit motor learning, and seven common primary intervention strategies were identified in the context of implicit and explicit motor learning. Consensus was not reached with respect to whether the strategies promote implicit or explicit forms of learning. Discussion The definitions and descriptions agreed upon may aid translation and transfer of knowledge between domains in the field of motor learning. Empirical and clinical research is required to confirm the accuracy of the definitions and to explore the feasibility of the strategies that were identified in research, everyday practice and education. PMID:24968228

Stressless Schwarzschild

NASA Astrophysics Data System (ADS)

Deser, S.

2014-01-01

This self-contained pedagogical simple explicit 6-step derivation of the Schwarzschild solution, in "" formulation and conformal spatial gauge, (almost) avoids all affinity, curvature and index gymnastics.

Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations

PubMed Central

2012-01-01

Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. In the first instance, the free energy of solvation and the associated solvent–solute forces can be approximated by a function of the solvent-accessible surface area (SASA) of the solute and differentiated by an atom–specific solvation parameter σiSASA. A procedure for the determination of values for the σiSASA parameters through matching of explicit and implicit solvation forces is proposed. Using the results of Molecular Dynamics simulations of 188 topologically diverse protein structures in water and in implicit solvent, values for the σiSASA parameters for atom types i of the standard amino acids in the GROMOS force field have been determined. A simplified representation based on groups of atom types σgSASA was obtained via partitioning of the atom–type σiSASA distributions by dynamic programming. Three groups of atom types with well separated parameter ranges were obtained, and their performance in implicit versus explicit simulations was assessed. The solvent forces are available at http://mathbio.nimr.mrc.ac.uk/wiki/Solvent_Forces. PMID:23180979

Program Management 2000: Know the Way

DTIC Science & Technology

2000-01-01

Conferences Knowledge Market Researchers Jupiter Meta Forrester Business Intelligence Gartner Giga Delphi DataQuest 94 •> 98 Knowledge Publications...Explicit and Tacit 2-4 Figure 2-4. How Tacit Knowledge Becomes Explicit 2-5 Figure 2-5. Knowledge-Based Barriers and Solutions 2-7 Figure 2-6. Business ...television program, World Business Review, I have seen how private industry is using technology to improve the knowledge of its workers. Organizations

Finite Element Modeling of Coupled Flexible Multibody Dynamics and Liquid Sloshing

DTIC Science & Technology

2006-09-01

tanks is presented. The semi-discrete combined solid and fluid equations of motions are integrated using a time- accurate parallel explicit solver...Incompressible fluid flow in a moving/deforming container including accurate modeling of the free-surface, turbulence, and viscous effects ...paper, a single computational code which uses a time- accurate explicit solution procedure is used to solve both the solid and fluid equations of

Symmetry reduction and exact solutions of two higher-dimensional nonlinear evolution equations.

PubMed

Gu, Yongyi; Qi, Jianming

2017-01-01

In this paper, symmetries and symmetry reduction of two higher-dimensional nonlinear evolution equations (NLEEs) are obtained by Lie group method. These NLEEs play an important role in nonlinear sciences. We derive exact solutions to these NLEEs via the [Formula: see text]-expansion method and complex method. Five types of explicit function solutions are constructed, which are rational, exponential, trigonometric, hyperbolic and elliptic function solutions of the variables in the considered equations.

General solutions of the supersymmetric ℂP{sup 2} sigma model and its generalisation to ℂP{sup N−1}

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

Delisle, L., E-mail: laurent.delisle@imj-prg.fr; Hussin, V., E-mail: hussin@dms.umontreal.ca; Centre de Recherches Mathématiques, Université de Montréal, C.P. 6128, Succ. Centre-ville, Montréal, Québec H3C 3J7

A new approach for the construction of finite action solutions of the supersymmetric ℂP{sup N−1} sigma model is presented. We show that this approach produces more non-holomorphic solutions than those obtained in previous approaches. We study the ℂP{sup 2} model in detail and present its solutions in an explicit form. We also show how to generalise this construction to N > 3.

Enhanced diffusometric immunosensing with grafted gold nanoparticles for detection of diabetic retinopathy biomarker tumor necrosis factor-α.

PubMed

Chuang, Han-Sheng; Chen, Yu-Ju; Cheng, Hui-Pin

2018-03-15

Diffusometry is sensitive to geometric changes of particles. Target antigens can be detected through diffusivity changes resulting from their immunoreactions by functionalizing particle surface with a specific antibody. Considering that Brownian motion is a self-driven phenomenon, diffusometric immunosensing features several characteristics, such as no-washing steps, rapid detection, high flexibility, and high sensitivity. Until recently, this technique has been applied to many biomedical fields, such as monitoring of microorganism motility and diagnosis of diseases with biomarkers. Despite the abovementioned advantages, diffusivity changes in conventional diffusometry can be compromised at low-abundance antigens because proteins are much smaller than capture particles. To overcome such restriction, we present an improved diffusometric immunosensing technique by grafting additional gold nanoparticles (AuNPs) to capture particles to enhance size changes. A diabetic retinopathy (DR) biomarker, tumor necrosis factor-α was selected to evaluate the proposed immunosensing technique. Spherical AuNPs showed better enhancement than rod-like AuNPs during measurement. Limit of detection was improved by at least 100-fold down to 10pg/mL. A dichotomous method was also developed to enable rapid detection and avoid tedious calibration. The relationship of concentrations between the two solutions used can be explicitly determined by comparing diffusivity of an unknown concentration of target molecules with that of a reference solution. Minimum discernible concentration reached as low as twofold higher or lower than basal concentration. Tear samples were collected from four volunteers, including three healthy subjects and one proliferative DR patient to prove the concept in diagnosis of the disease. All data showed good agreement with preset conditions. The technique eventually provides an insight into rapid diagnoses of diseases in the early stage. Copyright © 2017 Elsevier B.V. All rights reserved.

Stability and bifurcation analysis on a ratio-dependent predator-prey model with time delay

NASA Astrophysics Data System (ADS)

Xu, Rui; Gan, Qintao; Ma, Zhien

2009-08-01

A ratio-dependent predator-prey model with time delay due to the gestation of the predator is investigated. By analyzing the corresponding characteristic equations, the local stability of a positive equilibrium and a semi-trivial boundary equilibrium is discussed, respectively. Further, it is proved that the system undergoes a Hopf bifurcation at the positive equilibrium. Using the normal form theory and the center manifold reduction, explicit formulae are derived to determine the direction of bifurcations and the stability and other properties of bifurcating periodic solutions. By means of an iteration technique, sufficient conditions are obtained for the global attractiveness of the positive equilibrium. By comparison arguments, the global stability of the semi-trivial equilibrium is also addressed. Numerical simulations are carried out to illustrate the main results.

Structural optimization with approximate sensitivities

NASA Technical Reports Server (NTRS)

Patnaik, S. N.; Hopkins, D. A.; Coroneos, R.

1994-01-01

Computational efficiency in structural optimization can be enhanced if the intensive computations associated with the calculation of the sensitivities, that is, gradients of the behavior constraints, are reduced. Approximation to gradients of the behavior constraints that can be generated with small amount of numerical calculations is proposed. Structural optimization with these approximate sensitivities produced correct optimum solution. Approximate gradients performed well for different nonlinear programming methods, such as the sequence of unconstrained minimization technique, method of feasible directions, sequence of quadratic programming, and sequence of linear programming. Structural optimization with approximate gradients can reduce by one third the CPU time that would otherwise be required to solve the problem with explicit closed-form gradients. The proposed gradient approximation shows potential to reduce intensive computation that has been associated with traditional structural optimization.

Error analysis of stochastic gradient descent ranking.

PubMed

Chen, Hong; Tang, Yi; Li, Luoqing; Yuan, Yuan; Li, Xuelong; Tang, Yuanyan

2013-06-01

Ranking is always an important task in machine learning and information retrieval, e.g., collaborative filtering, recommender systems, drug discovery, etc. A kernel-based stochastic gradient descent algorithm with the least squares loss is proposed for ranking in this paper. The implementation of this algorithm is simple, and an expression of the solution is derived via a sampling operator and an integral operator. An explicit convergence rate for leaning a ranking function is given in terms of the suitable choices of the step size and the regularization parameter. The analysis technique used here is capacity independent and is novel in error analysis of ranking learning. Experimental results on real-world data have shown the effectiveness of the proposed algorithm in ranking tasks, which verifies the theoretical analysis in ranking error.

On the Mathematical Modeling of Single and Multiple Scattering of Ultrasonic Guided Waves by Small Scatterers: A Structural Health Monitoring Measurement Model

NASA Astrophysics Data System (ADS)

Strom, Brandon William

In an effort to assist in the paradigm shift from schedule based maintenance to conditioned based maintenance, we derive measurement models to be used within structural health monitoring algorithms. Our models are physics based, and use scattered Lamb waves to detect and quantify pitting corrosion. After covering the basics of Lamb waves and the reciprocity theorem, we develop a technique for the scattered wave solution. The first application is two-dimensional, and is employed in two different ways. The first approach integrates a traction distribution and replaces it by an equivalent force. The second approach is higher order and uses the actual traction distribution. We find that the equivalent force version of the solution technique holds well for small pits at low frequencies. The second application is three-dimensional. The equivalent force caused by the scattered wave of an arbitrary equivalent force is calculated. We obtain functions for the scattered wave displacements as a function of equivalent forces, equivalent forces as a function of incident wave, and scattered wave amplitudes as a function of incident amplitude. The third application uses self-consistency to derive governing equations for the scattered waves due to multiple corrosion pits. We decouple the implicit set of equations and solve explicitly by using a recursive series solution. Alternatively, we solve via an undetermined coefficient method which results in an interaction operator and solution via matrix inversion. The general solution is given for N pits including mode conversion. We show that the two approaches are equivalent, and give a solution for three pits. Various approximations are advanced to simplify the problem while retaining the leading order physics. As a final application, we use the multiple scattering model to investigate resonance of Lamb waves. We begin with a one-dimensional problem and progress to a three-dimensional problem. A directed graph enables interpretation of the interaction operator, and we show that a series solution converges due to loss of energy in the system. We see that there are four causes of resonance and plot the modulation depth as a function of spacing between the pits.

Solving delay differential equations in S-ADAPT by method of steps.

PubMed

Bauer, Robert J; Mo, Gary; Krzyzanski, Wojciech

2013-09-01

S-ADAPT is a version of the ADAPT program that contains additional simulation and optimization abilities such as parametric population analysis. S-ADAPT utilizes LSODA to solve ordinary differential equations (ODEs), an algorithm designed for large dimension non-stiff and stiff problems. However, S-ADAPT does not have a solver for delay differential equations (DDEs). Our objective was to implement in S-ADAPT a DDE solver using the methods of steps. The method of steps allows one to solve virtually any DDE system by transforming it to an ODE system. The solver was validated for scalar linear DDEs with one delay and bolus and infusion inputs for which explicit analytic solutions were derived. Solutions of nonlinear DDE problems coded in S-ADAPT were validated by comparing them with ones obtained by the MATLAB DDE solver dde23. The estimation of parameters was tested on the MATLB simulated population pharmacodynamics data. The comparison of S-ADAPT generated solutions for DDE problems with the explicit solutions as well as MATLAB produced solutions which agreed to at least 7 significant digits. The population parameter estimates from using importance sampling expectation-maximization in S-ADAPT agreed with ones used to generate the data. Published by Elsevier Ireland Ltd.

Implicit Kalman filtering

NASA Technical Reports Server (NTRS)

Skliar, M.; Ramirez, W. F.

1997-01-01

For an implicitly defined discrete system, a new algorithm for Kalman filtering is developed and an efficient numerical implementation scheme is proposed. Unlike the traditional explicit approach, the implicit filter can be readily applied to ill-conditioned systems and allows for generalization to descriptor systems. The implementation of the implicit filter depends on the solution of the congruence matrix equation (A1)(Px)(AT1) = Py. We develop a general iterative method for the solution of this equation, and prove necessary and sufficient conditions for convergence. It is shown that when the system matrices of an implicit system are sparse, the implicit Kalman filter requires significantly less computer time and storage to implement as compared to the traditional explicit Kalman filter. Simulation results are presented to illustrate and substantiate the theoretical developments.

Scattering on two Aharonov-Bohm vortices

NASA Astrophysics Data System (ADS)

Bogomolny, E.

2016-12-01

The problem of two Aharonov-Bohm (AB) vortices for the Helmholtz equation is examined in detail. It is demonstrated that the method proposed by Myers (1963 J. Math. Phys. 6 1839) for slit diffraction can be generalised to obtain an explicit solution for AB vortices. Due to the singular nature of AB interaction the Green function and scattering amplitude for two AB vortices obey a series of partial differential equations. Coefficients entering these equations, fulfil ordinary non-linear differential equations whose solutions can be obtained by solving the Painlevé III equation. The asymptotics of necessary functions for very large and very small vortex separations are calculated explicitly. Taken together, this means that the problem of two AB vortices is exactly solvable.

Algebraic Riccati equations in zero-sum differential games

NASA Technical Reports Server (NTRS)

Johnson, T. L.; Chao, A.

1974-01-01

The procedure for finding the closed-loop Nash equilibrium solution of two-player zero-sum linear time-invariant differential games with quadratic performance criteria and classical information pattern may be reduced in most cases to the solution of an algebraic Riccati equation. Based on the results obtained by Willems, necessary and sufficient conditions for existence of solutions to these equations are derived, and explicit conditions for a scalar example are given.

Exact and approximate solutions to the oblique shock equations for real-time applications

NASA Technical Reports Server (NTRS)

Hartley, T. T.; Brandis, R.; Mossayebi, F.

1991-01-01

The derivation of exact solutions for determining the characteristics of an oblique shock wave in a supersonic flow is investigated. Specifically, an explicit expression for the oblique shock angle in terms of the free stream Mach number, the centerbody deflection angle, and the ratio of the specific heats, is derived. A simpler approximate solution is obtained and compared to the exact solution. The primary objectives of obtaining these solutions is to provide a fast algorithm that can run in a real time environment.

Optical solitons, complexitons, Gaussian soliton and power series solutions of a generalized Hirota equation

NASA Astrophysics Data System (ADS)

Mao, Jin-Jin; Tian, Shou-Fu; Zou, Li; Zhang, Tian-Tian

2018-05-01

In this paper, we consider a generalized Hirota equation with a bounded potential, which can be used to describe the propagation properties of optical soliton solutions. By employing the hypothetical method and the sub-equation method, we construct the bright soliton, dark soliton, complexitons and Gaussian soliton solutions of the Hirota equation. Moreover, we explicitly derive the power series solutions with their convergence analysis. Finally, we provide the graphical analysis of such soliton solutions in order to better understand their dynamical behavior.

Explicit Analytical Solution of a Pendulum with Periodically Varying Length

ERIC Educational Resources Information Center

Yang, Tianzhi; Fang, Bo; Li, Song; Huang, Wenhu

2010-01-01

A pendulum with periodically varying length is an interesting physical system. It has been studied by some researchers using traditional perturbation methods (for example, the averaging method). But due to the limitation of the conventional perturbation methods, the solutions are not valid for long-term prediction of the pendulum. In this paper,…

An Explicit Linear Filtering Solution for the Optimization of Guidance Systems with Statistical Inputs

NASA Technical Reports Server (NTRS)

Stewart, Elwood C.

1961-01-01

The determination of optimum filtering characteristics for guidance system design is generally a tedious process which cannot usually be carried out in general terms. In this report a simple explicit solution is given which is applicable to many different types of problems. It is shown to be applicable to problems which involve optimization of constant-coefficient guidance systems and time-varying homing type systems for several stationary and nonstationary inputs. The solution is also applicable to off-design performance, that is, the evaluation of system performance for inputs for which the system was not specifically optimized. The solution is given in generalized form in terms of the minimum theoretical error, the optimum transfer functions, and the optimum transient response. The effects of input signal, contaminating noise, and limitations on the response are included. From the results given, it is possible in an interception problem, for example, to rapidly assess the effects on minimum theoretical error of such factors as target noise and missile acceleration. It is also possible to answer important questions regarding the effect of type of target maneuver on optimum performance.

Conformational equilibria of alkanes in aqueous solution: relationship to water structure near hydrophobic solutes.

PubMed Central

Ashbaugh, H S; Garde, S; Hummer, G; Kaler, E W; Paulaitis, M E

1999-01-01

Conformational free energies of butane, pentane, and hexane in water are calculated from molecular simulations with explicit waters and from a simple molecular theory in which the local hydration structure is estimated based on a proximity approximation. This proximity approximation uses only the two nearest carbon atoms on the alkane to predict the local water density at a given point in space. Conformational free energies of hydration are subsequently calculated using a free energy perturbation method. Quantitative agreement is found between the free energies obtained from simulations and theory. Moreover, free energy calculations using this proximity approximation are approximately four orders of magnitude faster than those based on explicit water simulations. Our results demonstrate the accuracy and utility of the proximity approximation for predicting water structure as the basis for a quantitative description of n-alkane conformational equilibria in water. In addition, the proximity approximation provides a molecular foundation for extending predictions of water structure and hydration thermodynamic properties of simple hydrophobic solutes to larger clusters or assemblies of hydrophobic solutes. PMID:10423414

Phase function of a spherical particle when scattering an inhomogeneous electromagnetic plane wave.

PubMed

Frisvad, Jeppe Revall

2018-04-01

In absorbing media, electromagnetic plane waves are most often inhomogeneous. Existing solutions for the scattering of an inhomogeneous plane wave by a spherical particle provide no explicit expressions for the scattering components. In addition, current analytical solutions require evaluation of the complex hypergeometric function F 1 2 for every term of a series expansion. In this work, I develop a simpler solution based on associated Legendre functions with argument zero. It is similar to the solution for homogeneous plane waves but with new explicit expressions for the angular dependency of the far-field scattering components, that is, the phase function. I include recurrence formulas for practical evaluation and provide numerical examples to evaluate how well the new expressions match previous work in some limiting cases. The predicted difference in the scattering phase function due to inhomogeneity is not negligible for light entering an absorbing medium at an oblique angle. The presented theory could thus be useful for predicting scattering behavior in dye-based random lasing and in solar cell absorption enhancement.

Solution of the Average-Passage Equations for the Incompressible Flow through Multiple-Blade-Row Turbomachinery

DTIC Science & Technology

1994-02-01

numerical treatment. An explicit numerical procedure based on Runqe-Kutta time stepping for cell-centered, hexahedral finite volumes is...An explicit numerical procedure based on Runge-Kutta time stepping for cell-centered, hexahedral finite volumes is outlined for the approximate...Discretization 16 3.1 Cell-Centered Finite -Volume Discretization in Space 16 3.2 Artificial Dissipation 17 3.3 Time Integration 21 3.4 Convergence

Proline zwitterion dynamics in solution, glass, and crystalline state.

PubMed

Kapitán, Josef; Baumruk, Vladimír; Kopecký, Vladimír; Pohl, Radek; Bour, Petr

2006-10-18

Raman and Raman optical activity spectra of L- and D-proline zwitterionic (PROZW) forms were recorded for H(2)O and D(2)O solutions in a wide frequency range and analyzed with respect to the motion of the proline ring and rotation of the carbonyl group. The solution spectra were additionally compared to Raman scattering of glass and crystalline powder proline. Solution and glass spectral band broadenings are similar and reveal information about the extent of internal molecular motion. Two distinct but equally populated flexible forms were found in the glass and the solution. The equal population is consistent with NMR data, temperature, and concentration dependencies. The molecular flexibility is reduced significantly in the crystal, however, where only one conformer is present. Consequently, the crystal bands are narrow and exhibit minor frequency shifts. The spectra were interpreted with the aid of density functional theory computations involving both continuum and explicit solvent. A two-dimensional potential energy surface pertaining to the five-member ring puckering coordinates was constructed and used for dynamical averaging of spectral properties. Comparison of the computed and experimental bandwidths suggests that the puckering is strongly correlated with the carbonyl rotation. An averaging over these two motions produces similar results. The interpretation of the Raman experiments with the aid of the simulation techniques also indicates that the environment modulates properties of the hydrophobic part of the molecule indirectly by interacting with the ionic group. Such behavior may be important for the reactivity and biological activity of proline-containing peptides and proteins.

The Solution Construction of Heterotic Super-Liouville Model

NASA Astrophysics Data System (ADS)

Yang, Zhan-Ying; Zhen, Yi

2001-12-01

We investigate the heterotic super-Liouville model on the base of the basic Lie super-algebra Osp(1|2).Using the super extension of Leznov-Saveliev analysis and Drinfeld-Sokolov linear system, we construct the explicit solution of the heterotic super-Liouville system in component form. We also show that the solutions are local and periodic by calculating the exchange relation of the solution. Finally starting from the action of heterotic super-Liouville model, we obtain the conserved current and conserved charge which possessed the BRST properties.

Numerical Algorithm for Delta of Asian Option

PubMed Central

Zhang, Boxiang; Yu, Yang; Wang, Weiguo

2015-01-01

We study the numerical solution of the Greeks of Asian options. In particular, we derive a close form solution of Δ of Asian geometric option and use this analytical form as a control to numerically calculate Δ of Asian arithmetic option, which is known to have no explicit close form solution. We implement our proposed numerical method and compare the standard error with other classical variance reduction methods. Our method provides an efficient solution to the hedging strategy with Asian options. PMID:26266271

Assessing explicit error reporting in the narrative electronic medical record using keyword searching.

PubMed

Cao, Hui; Stetson, Peter; Hripcsak, George

2003-01-01

In this study, we assessed the explicit reporting of medical errors in the electronic record. We looked for cases in which the provider explicitly stated that he or she or another provider had committed an error. The advantage of the technique is that it is not limited to a specific type of error. Our goals were to 1) measure the rate at which medical errors were documented in medical records, and 2) characterize the types of errors that were reported.

Asymptotic traveling wave solution for a credit rating migration problem

NASA Astrophysics Data System (ADS)

Liang, Jin; Wu, Yuan; Hu, Bei

2016-07-01

In this paper, an asymptotic traveling wave solution of a free boundary model for pricing a corporate bond with credit rating migration risk is studied. This is the first study to associate the asymptotic traveling wave solution to the credit rating migration problem. The pricing problem with credit rating migration risk is modeled by a free boundary problem. The existence, uniqueness and regularity of the solution are obtained. Under some condition, we proved that the solution of our credit rating problem is convergent to a traveling wave solution, which has an explicit form. Furthermore, numerical examples are presented.

Bounding solutions of geometrically nonlinear viscoelastic problems

NASA Technical Reports Server (NTRS)

Stubstad, J. M.; Simitses, G. J.

1985-01-01

Integral transform techniques, such as the Laplace transform, provide simple and direct methods for solving viscoelastic problems formulated within a context of linear material response and using linear measures for deformation. Application of the transform operator reduces the governing linear integro-differential equations to a set of algebraic relations between the transforms of the unknown functions, the viscoelastic operators, and the initial and boundary conditions. Inversion either directly or through the use of the appropriate convolution theorem, provides the time domain response once the unknown functions have been expressed in terms of sums, products or ratios of known transforms. When exact inversion is not possible approximate techniques may provide accurate results. The overall problem becomes substantially more complex when nonlinear effects must be included. Situations where a linear material constitutive law can still be productively employed but where the magnitude of the resulting time dependent deformations warrants the use of a nonlinear kinematic analysis are considered. The governing equations will be nonlinear integro-differential equations for this class of problems. Thus traditional as well as approximate techniques, such as cited above, cannot be employed since the transform of a nonlinear function is not explicitly expressible.

Bounding solutions of geometrically nonlinear viscoelastic problems

NASA Technical Reports Server (NTRS)

Stubstad, J. M.; Simitses, G. J.

1986-01-01

Integral transform techniques, such as the Laplace transform, provide simple and direct methods for solving viscoelastic problems formulated within a context of linear material response and using linear measures for deformation. Application of the transform operator reduces the governing linear integro-differential equations to a set of algebraic relations between the transforms of the unknown functions, the viscoelastic operators, and the initial and boundary conditions. Inversion either directly or through the use of the appropriate convolution theorem, provides the time domain response once the unknown functions have been expressed in terms of sums, products or ratios of known transforms. When exact inversion is not possible approximate techniques may provide accurate results. The overall problem becomes substantially more complex when nonlinear effects must be included. Situations where a linear material constitutive law can still be productively employed but where the magnitude of the resulting time dependent deformations warrants the use of a nonlinear kinematic analysis are considered. The governing equations will be nonlinear integro-differential equations for this class of problems. Thus traditional as well as approximate techniques, such as cited above, cannot be employed since the transform of a nonlinear function is not explicitly expressible.

Self-Love or Other-Love? Explicit Other-Preference but Implicit Self-Preference

PubMed Central

Gebauer, Jochen E.; Göritz, Anja S.; Hofmann, Wilhelm; Sedikides, Constantine

2012-01-01

Do humans prefer the self even over their favorite other person? This question has pervaded philosophy and social-behavioral sciences. Psychology’s distinction between explicit and implicit preferences calls for a two-tiered solution. Our evolutionarily-based Dissociative Self-Preference Model offers two hypotheses. Other-preferences prevail at an explicit level, because they convey caring for others, which strengthens interpersonal bonds–a major evolutionary advantage. Self-preferences, however, prevail at an implicit level, because they facilitate self-serving automatic behavior, which favors the self in life-or-die situations–also a major evolutionary advantage. We examined the data of 1,519 participants, who completed an explicit measure and one of five implicit measures of preferences for self versus favorite other. The results were consistent with the Dissociative Self-Preference Model. Explicitly, participants preferred their favorite other over the self. Implicitly, however, they preferred the self over their favorite other (be it their child, romantic partner, or best friend). Results are discussed in relation to evolutionary theorizing on self-deception. PMID:22848605

Toward interactive scheduling systems for managing medical resources.

PubMed

Oddi, A; Cesta, A

2000-10-01

Managers of medico-hospital facilities are facing two general problems when allocating resources to activities: (1) to find an agreement between several and contrasting requirements; (2) to manage dynamic and uncertain situations when constraints suddenly change over time due to medical needs. This paper describes the results of a research aimed at applying constraint-based scheduling techniques to the management of medical resources. A mixed-initiative problem solving approach is adopted in which a user and a decision support system interact to incrementally achieve a satisfactory solution to the problem. A running prototype is described called Interactive Scheduler which offers a set of functionalities for a mixed-initiative interaction to cope with the medical resource management. Interactive Scheduler is endowed with a representation schema used for describing the medical environment, a set of algorithms that address the specific problems of the domain, and an innovative interaction module that offers functionalities for the dialogue between the support system and its user. A particular contribution of this work is the explicit representation of constraint violations, and the definition of scheduling algorithms that aim at minimizing the amount of constraint violations in a solution.

Investigation of the three-dimensional flow field within a transonic fan rotor: Experiment and analysis

NASA Technical Reports Server (NTRS)

Pierzga, M. J.; Wood, J. R.

1984-01-01

An experimental investigation of the three dimensional flow field through a low aspect ratio, transonic, axial flow fan rotor has been conducted using an advanced laser anemometer (LA) system. Laser velocimeter measurements of the rotor flow field at the design operating speed and over a range of through flow conditions are compared to analytical solutions. The numerical technique used herein yields the solution to the full, three dimensional, unsteady Euler equations using an explicit time marching, finite volume approach. The numerical analysis, when coupled with a simplified boundary layer calculation, generally yields good agreement with the experimental data. The test rotor has an aspect ratio of 1.56, a design total pressure ratio of 1.629 and a tip relative Mach number of 1.38. The high spatial resolution of the LA data matrix (9 radial by 30 axial by 50 blade to blade) permits details of the transonic flow field such as shock location, turning distribution and blade loading levels to be investigated and compared to analytical results.

The review of some chosen approaches to foresee the development of urban areas. (Polish Title: Przeglad wybranych podejsc w zakresie prognozowania rozwoju obszarow miast)

NASA Astrophysics Data System (ADS)

Radło-Kulisiewicz, M.

2015-12-01

The practical importance of Geographical Information Systems in urban planning and managing of urban areas is becoming much more explicit. Managing small cities usually needs simple GIS spatial analysis tools to support planners' decisions. Otherwise, the urban dynamic is bigger and factors affecting changes in city are combined. These analyses are not sufficient and then a need for more advanced and sophisticated solutions can appear. The aim of this article is to introduce popular techniques for urban modelling and underlying importance of GIS as an environment for creating simple models, which let t easy decisions in creating vision of a city be taken. The Article touches on the following issues related to the planning and management of urban space; from the applicable standards concerning materials planning in Poland, through the possibilities that give us network solutions useful at the municipal and country level, to existing techniques in modelling cities in the world. The background for these questions are the Geographical Information Systems (their role in this respect), that naturally fit into this theme. The ability to analyze multi-source data at different levels of detail, in different variants and ranges, predispose the GIS to environmental urban management. While also taking into account social - economic factors, integrated with GIS predictive modeling techniques, allows us to understand dependencies that navigate complex urban phenomena. City management in an integrated and thoughtful manner and will reduce the costs associated with the expansion of the urban fabric and avoid the chaos of urban development.

Re-examining the effects of verbal instructional type on early stage motor learning.

PubMed

Bobrownicki, Ray; MacPherson, Alan C; Coleman, Simon G S; Collins, Dave; Sproule, John

2015-12-01

The present study investigated the differential effects of analogy and explicit instructions on early stage motor learning and movement in a modified high jump task. Participants were randomly assigned to one of three experimental conditions: analogy, explicit light (reduced informational load), or traditional explicit (large informational load). During the two-day learning phase, participants learned a novel high jump technique based on the 'scissors' style using the instructions for their respective conditions. For the single-day testing phase, participants completed both a retention test and task-relevant pressure test, the latter of which featured a rising high-jump-bar pressure manipulation. Although analogy learners demonstrated slightly more efficient technique and reported fewer technical rules on average, the differences between the conditions were not statistically significant. There were, however, significant differences in joint variability with respect to instructional type, as variability was lowest for the analogy condition during both the learning and testing phases, and as a function of block, as joint variability decreased for all conditions during the learning phase. Findings suggest that reducing the informational volume of explicit instructions may mitigate the deleterious effects on performance previously associated with explicit learning in the literature. Copyright © 2015 Elsevier B.V. All rights reserved.

Supporting Handoff in Asynchronous Collaborative Sensemaking Using Knowledge-Transfer Graphs.

PubMed

Zhao, Jian; Glueck, Michael; Isenberg, Petra; Chevalier, Fanny; Khan, Azam

2018-01-01

During asynchronous collaborative analysis, handoff of partial findings is challenging because externalizations produced by analysts may not adequately communicate their investigative process. To address this challenge, we developed techniques to automatically capture and help encode tacit aspects of the investigative process based on an analyst's interactions, and streamline explicit authoring of handoff annotations. We designed our techniques to mediate awareness of analysis coverage, support explicit communication of progress and uncertainty with annotation, and implicit communication through playback of investigation histories. To evaluate our techniques, we developed an interactive visual analysis system, KTGraph, that supports an asynchronous investigative document analysis task. We conducted a two-phase user study to characterize a set of handoff strategies and to compare investigative performance with and without our techniques. The results suggest that our techniques promote the use of more effective handoff strategies, help increase an awareness of prior investigative process and insights, as well as improve final investigative outcomes.

Directly manipulated free-form deformation image registration.

PubMed

Tustison, Nicholas J; Avants, Brian B; Gee, James C

2009-03-01

Previous contributions to both the research and open source software communities detailed a generalization of a fast scalar field fitting technique for cubic B-splines based on the work originally proposed by Lee . One advantage of our proposed generalized B-spline fitting approach is its immediate application to a class of nonrigid registration techniques frequently employed in medical image analysis. Specifically, these registration techniques fall under the rubric of free-form deformation (FFD) approaches in which the object to be registered is embedded within a B-spline object. The deformation of the B-spline object describes the transformation of the image registration solution. Representative of this class of techniques, and often cited within the relevant community, is the formulation of Rueckert who employed cubic splines with normalized mutual information to study breast deformation. Similar techniques from various groups provided incremental novelty in the form of disparate explicit regularization terms, as well as the employment of various image metrics and tailored optimization methods. For several algorithms, the underlying gradient-based optimization retained the essential characteristics of Rueckert's original contribution. The contribution which we provide in this paper is two-fold: 1) the observation that the generic FFD framework is intrinsically susceptible to problematic energy topographies and 2) that the standard gradient used in FFD image registration can be modified to a well-understood preconditioned form which substantially improves performance. This is demonstrated with theoretical discussion and comparative evaluation experimentation.

Implicit time accurate simulation of unsteady flow

NASA Astrophysics Data System (ADS)

van Buuren, René; Kuerten, Hans; Geurts, Bernard J.

2001-03-01

Implicit time integration was studied in the context of unsteady shock-boundary layer interaction flow. With an explicit second-order Runge-Kutta scheme, a reference solution to compare with the implicit second-order Crank-Nicolson scheme was determined. The time step in the explicit scheme is restricted by both temporal accuracy as well as stability requirements, whereas in the A-stable implicit scheme, the time step has to obey temporal resolution requirements and numerical convergence conditions. The non-linear discrete equations for each time step are solved iteratively by adding a pseudo-time derivative. The quasi-Newton approach is adopted and the linear systems that arise are approximately solved with a symmetric block Gauss-Seidel solver. As a guiding principle for properly setting numerical time integration parameters that yield an efficient time accurate capturing of the solution, the global error caused by the temporal integration is compared with the error resulting from the spatial discretization. Focus is on the sensitivity of properties of the solution in relation to the time step. Numerical simulations show that the time step needed for acceptable accuracy can be considerably larger than the explicit stability time step; typical ratios range from 20 to 80. At large time steps, convergence problems that are closely related to a highly complex structure of the basins of attraction of the iterative method may occur. Copyright

On integrability of the Yang-Baxter {sigma}-model

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

Klimcik, Ctirad

2009-04-15

We prove that the recently introduced Yang-Baxter {sigma}-model can be considered as an integrable deformation of the principal chiral model. We find also an explicit one-to-one map transforming every solution of the principal chiral model into a solution of the deformed model. With the help of this map, the standard procedure of the dressing of the principal chiral solutions can be directly transferred into the deformed Yang-Baxter context.

A new construction of rational electromagnetic knots

NASA Astrophysics Data System (ADS)

Lechtenfeld, Olaf; Zhilin, Gleb

2018-06-01

We set up a correspondence between solutions of the Yang-Mills equations on R ×S3 and in Minkowski spacetime via de Sitter space. Some known Abelian and non-Abelian exact solutions are rederived. For the Maxwell case we present a straightforward algorithm to generate an infinite number of explicit solutions, with fields and potentials in Minkowski coordinates given by rational functions of increasing complexity. We illustrate our method with a nontrivial example.

Microwave Dielectric Constant Dependence on Soil Tension.

DTIC Science & Technology

1983-10-01

water to be only a single monolayer thick .1 (OA) with Ice-like dielectric properties EWS = (3.15, JO). The first approach apportions the soil solution Into...mixing model that accounts explicitly for the presence of a hydrationU layer of bound water adjacent to hydrophilic soil particle surfaces. The soil ... solution is differentiated Into (1) a bound, ice-like component and (2) a bulk solution component, by a physical soil model dependent upon either soil

A splitting integration scheme for the SPH simulation of concentrated particle suspensions

NASA Astrophysics Data System (ADS)

Bian, Xin; Ellero, Marco

2014-01-01

Simulating nearly contacting solid particles in suspension is a challenging task due to the diverging behavior of short-range lubrication forces, which pose a serious time-step limitation for explicit integration schemes. This general difficulty limits severely the total duration of simulations of concentrated suspensions. Inspired by the ideas developed in [S. Litvinov, M. Ellero, X.Y. Hu, N.A. Adams, J. Comput. Phys. 229 (2010) 5457-5464] for the simulation of highly dissipative fluids, we propose in this work a splitting integration scheme for the direct simulation of solid particles suspended in a Newtonian liquid. The scheme separates the contributions of different forces acting on the solid particles. In particular, intermediate- and long-range multi-body hydrodynamic forces, which are computed from the discretization of the Navier-Stokes equations using the smoothed particle hydrodynamics (SPH) method, are taken into account using an explicit integration; for short-range lubrication forces, velocities of pairwise interacting solid particles are updated implicitly by sweeping over all the neighboring pairs iteratively, until convergence in the solution is obtained. By using the splitting integration, simulations can be run stably and efficiently up to very large solid particle concentrations. Moreover, the proposed scheme is not limited to the SPH method presented here, but can be easily applied to other simulation techniques employed for particulate suspensions.

Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics

PubMed Central

Shevchuk, Roman; Hub, Jochen S.

2017-01-01

Small-angle X-ray scattering is an increasingly popular technique used to detect protein structures and ensembles in solution. However, the refinement of structures and ensembles against SAXS data is often ambiguous due to the low information content of SAXS data, unknown systematic errors, and unknown scattering contributions from the solvent. We offer a solution to such problems by combining Bayesian inference with all-atom molecular dynamics simulations and explicit-solvent SAXS calculations. The Bayesian formulation correctly weights the SAXS data versus prior physical knowledge, it quantifies the precision or ambiguity of fitted structures and ensembles, and it accounts for unknown systematic errors due to poor buffer matching. The method further provides a probabilistic criterion for identifying the number of states required to explain the SAXS data. The method is validated by refining ensembles of a periplasmic binding protein against calculated SAXS curves. Subsequently, we derive the solution ensembles of the eukaryotic chaperone heat shock protein 90 (Hsp90) against experimental SAXS data. We find that the SAXS data of the apo state of Hsp90 is compatible with a single wide-open conformation, whereas the SAXS data of Hsp90 bound to ATP or to an ATP-analogue strongly suggest heterogenous ensembles of a closed and a wide-open state. PMID:29045407

Communication: Self-assembly of a model supramolecular polymer studied by replica exchange with solute tempering

NASA Astrophysics Data System (ADS)

Arefi, Hadi H.; Yamamoto, Takeshi

2017-12-01

Conventional molecular-dynamics (cMD) simulation has a well-known limitation in accessible time and length scales, and thus various enhanced sampling techniques have been proposed to alleviate the problem. In this paper, we explore the utility of replica exchange with solute tempering (REST) (i.e., a variant of Hamiltonian replica exchange methods) to simulate the self-assembly of a supramolecular polymer in explicit solvent and compare the performance with temperature-based replica exchange MD (T-REMD) as well as cMD. As a test system, we consider a relatively simple all-atom model of supramolecular polymerization (namely, benzene-1,3,5-tricarboxamides in methylcyclohexane solvent). Our results show that both REST and T-REMD are able to predict highly ordered polymer structures with helical H-bonding patterns, in contrast to cMD which completely fails to obtain such a structure for the present model. At the same time, we have also experienced some technical challenge (i.e., aggregation-dispersion transition and the resulting bottleneck for replica traversal), which is illustrated numerically. Since the computational cost of REST scales more moderately than T-REMD, we expect that REST will be useful for studying the self-assembly of larger systems in solution with enhanced rearrangement of monomers.

DFT studies of the hydrated carbohydrate, glucose: optimization and DFTMD simulations of ten explicit waters superimposed with an implicit solvation method, COSMO

USDA-ARS?s Scientific Manuscript database

One of the most important and least understood properties of carbohydrates is their conformational profile in solution. The study of carbohydrates in solution is a most difficult computational problem, a result of the many soft conformational variables (hydroxyl groups) inherent in the structures of...

'Footballs', conical singularities, and the Liouville equation

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

Redi, Michele

We generalize the football shaped extra dimensions scenario to an arbitrary number of branes. The problem is related to the solution of the Liouville equation with singularities, and explicit solutions are presented for the case of three branes. The tensions of the branes do not need to be tuned with each other but only satisfy mild global constraints.

FRACTIONAL PEARSON DIFFUSIONS.

PubMed

Leonenko, Nikolai N; Meerschaert, Mark M; Sikorskii, Alla

2013-07-15

Pearson diffusions are governed by diffusion equations with polynomial coefficients. Fractional Pearson diffusions are governed by the corresponding time-fractional diffusion equation. They are useful for modeling sub-diffusive phenomena, caused by particle sticking and trapping. This paper provides explicit strong solutions for fractional Pearson diffusions, using spectral methods. It also presents stochastic solutions, using a non-Markovian inverse stable time change.

Long-time stability effects of quadrature and artificial viscosity on nodal discontinuous Galerkin methods for gas dynamics

NASA Astrophysics Data System (ADS)

Durant, Bradford; Hackl, Jason; Balachandar, Sivaramakrishnan

2017-11-01

Nodal discontinuous Galerkin schemes present an attractive approach to robust high-order solution of the equations of fluid mechanics, but remain accompanied by subtle challenges in their consistent stabilization. The effect of quadrature choices (full mass matrix vs spectral elements), over-integration to manage aliasing errors, and explicit artificial viscosity on the numerical solution of a steady homentropic vortex are assessed over a wide range of resolutions and polynomial orders using quadrilateral elements. In both stagnant and advected vortices in periodic and non-periodic domains the need arises for explicit stabilization beyond the numerical surface fluxes of discontinuous Galerkin spectral elements. Artificial viscosity via the entropy viscosity method is assessed as a stabilizing mechanism. It is shown that the regularity of the artificial viscosity field is essential to its use for long-time stabilization of small-scale features in nodal discontinuous Galerkin solutions of the Euler equations of gas dynamics. Supported by the Department of Energy Predictive Science Academic Alliance Program Contract DE-NA0002378.

Integrated Targeting and Guidance for Powered Planetary Descent

NASA Astrophysics Data System (ADS)

Azimov, Dilmurat M.; Bishop, Robert H.

2018-02-01

This paper presents an on-board guidance and targeting design that enables explicit state and thrust vector control and on-board targeting for planetary descent and landing. These capabilities are developed utilizing a new closed-form solution for the constant thrust arc of the braking phase of the powered descent trajectory. The key elements of proven targeting and guidance architectures, including braking and approach phase quartics, are employed. It is demonstrated that implementation of the proposed solution avoids numerical simulation iterations, thereby facilitating on-board execution of targeting procedures during the descent. It is shown that the shape of the braking phase constant thrust arc is highly dependent on initial mass and propulsion system parameters. The analytic solution process is explicit in terms of targeting and guidance parameters, while remaining generic with respect to planetary body and descent trajectory design. These features increase the feasibility of extending the proposed integrated targeting and guidance design to future cargo and robotic landing missions.

Time-asymptotic solutions of the Navier-Stokes equation for free shear flows using an alternating-direction implicit method

NASA Technical Reports Server (NTRS)

Rudy, D. H.; Morris, D. J.

1976-01-01

An uncoupled time asymptotic alternating direction implicit method for solving the Navier-Stokes equations was tested on two laminar parallel mixing flows. A constant total temperature was assumed in order to eliminate the need to solve the full energy equation; consequently, static temperature was evaluated by using algebraic relationship. For the mixing of two supersonic streams at a Reynolds number of 1,000, convergent solutions were obtained for a time step 5 times the maximum allowable size for an explicit method. The solution diverged for a time step 10 times the explicit limit. Improved convergence was obtained when upwind differencing was used for convective terms. Larger time steps were not possible with either upwind differencing or the diagonally dominant scheme. Artificial viscosity was added to the continuity equation in order to eliminate divergence for the mixing of a subsonic stream with a supersonic stream at a Reynolds number of 1,000.

Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions.

PubMed

Teixeira, Andre Azevedo Reis; Lund, Mikael; da Silva, Fernando Luís Barroso

2010-10-12

Proton exchange between titratable amino acid residues and the surrounding solution gives rise to exciting electric processes in proteins. We present a proton titration scheme for studying acid-base equilibria in Metropolis Monte Carlo simulations where salt is treated at the Debye-Hückel level. The method, rooted in the Kirkwood model of impenetrable spheres, is applied on the three milk proteins α-lactalbumin, β-lactoglobulin, and lactoferrin, for which we investigate the net-charge, molecular dipole moment, and charge capacitance. Over a wide range of pH and salt conditions, excellent agreement is found with more elaborate simulations where salt is explicitly included. The implicit salt scheme is orders of magnitude faster than the explicit analog and allows for transparent interpretation of physical mechanisms. It is shown how the method can be expanded to multiscale modeling of aqueous salt solutions of many biomolecules with nonstatic charge distributions. Important examples are protein-protein aggregation, protein-polyelectrolyte complexation, and protein-membrane association.

Integrated Targeting and Guidance for Powered Planetary Descent

NASA Astrophysics Data System (ADS)

Azimov, Dilmurat M.; Bishop, Robert H.

2018-06-01

This paper presents an on-board guidance and targeting design that enables explicit state and thrust vector control and on-board targeting for planetary descent and landing. These capabilities are developed utilizing a new closed-form solution for the constant thrust arc of the braking phase of the powered descent trajectory. The key elements of proven targeting and guidance architectures, including braking and approach phase quartics, are employed. It is demonstrated that implementation of the proposed solution avoids numerical simulation iterations, thereby facilitating on-board execution of targeting procedures during the descent. It is shown that the shape of the braking phase constant thrust arc is highly dependent on initial mass and propulsion system parameters. The analytic solution process is explicit in terms of targeting and guidance parameters, while remaining generic with respect to planetary body and descent trajectory design. These features increase the feasibility of extending the proposed integrated targeting and guidance design to future cargo and robotic landing missions.

Static models with conformal symmetry

NASA Astrophysics Data System (ADS)

Manjonjo, A. M.; Maharaj, S. D.; Moopanar, S.

2018-02-01

We study static spherically symmetric spacetimes with a spherical conformal symmetry and a nonstatic conformal factor associated with the conformal Killing field. With these assumptions we find an explicit relationship relating two metric components of the metric tensor field. This leads to the general solution of the Einstein field equations with a conformal symmetry in a static spherically symmetric spacetime. For perfect fluids we can find all metrics explicitly and show that the models always admit a barotropic equation of state. Contained within this class of spacetimes are the well known metrics of (interior) Schwarzschild, Tolman, Kuchowicz, Korkina and Orlyanskii, Patwardhan and Vaidya, and Buchdahl and Land. The isothermal metric of Saslaw et al also admits a conformal symmetry. For imperfect fluids an infinite family of exact solutions to the field equations can be generated.

Atmospheric guidance law for planar skip trajectories

NASA Technical Reports Server (NTRS)

Mease, K. D.; Mccreary, F. A.

1985-01-01

The applicability of an approximate, closed-form, analytical solution to the equations of motion, as a basis for a deterministic guidance law for controlling the in-plane motion during a skip trajectory, is investigated. The derivation of the solution by the method of matched asymptotic expansions is discussed. Specific issues that arise in the application of the solution to skip trajectories are addressed. Based on the solution, an explicit formula for the approximate energy loss due to an atmospheric pass is derived. A guidance strategy is proposed that illustrates the use of the approximate solution. A numerical example shows encouraging performance.

Toward real-time performance benchmarks for Ada

NASA Technical Reports Server (NTRS)

Clapp, Russell M.; Duchesneau, Louis; Volz, Richard A.; Mudge, Trevor N.; Schultze, Timothy

1986-01-01

The issue of real-time performance measurements for the Ada programming language through the use of benchmarks is addressed. First, the Ada notion of time is examined and a set of basic measurement techniques are developed. Then a set of Ada language features believed to be important for real-time performance are presented and specific measurement methods discussed. In addition, other important time related features which are not explicitly part of the language but are part of the run-time related features which are not explicitly part of the language but are part of the run-time system are also identified and measurement techniques developed. The measurement techniques are applied to the language and run-time system features and the results are presented.

Exact solution of the generalized Peierls equation for arbitrary n-fold screw dislocation

NASA Astrophysics Data System (ADS)

Wang, Shaofeng; Hu, Xiangsheng

2018-05-01

The exact solution of the generalized Peierls equation is presented and proved for arbitrary n-fold screw dislocation. The displacement field, stress field and the energy of the n-fold dislocation are also evaluated explicitly. It is found that the solution defined on each individual fold is given by the tail cut from the original Peierls solution. In viewpoint of energetics, a screw dislocation has a tendency to spread the distribution on all possible slip planes which are contained in the dislocation line zone. Based on the exact solution, the approximated solution of the improved Peierls equation is proposed for the modified γ-surface.

Abilities to Explicitly and Implicitly Infer Intentions from Actions in Adults with Autism Spectrum Disorder

ERIC Educational Resources Information Center

Cole, Eleanor J.; Slocombe, Katie E.; Barraclough, Nick E.

2018-01-01

Previous research suggests that Autism Spectrum Disorder (ASD) might be associated with impairments on implicit but not explicit mentalizing tasks. However, such comparisons are made difficult by the heterogeneity of stimuli and the techniques used to measure mentalizing capabilities. We tested the abilities of 34 individuals (17 with ASD) to…

An assembly of steadily translating bubbles in a Hele-Shaw channel

NASA Astrophysics Data System (ADS)

Crowdy, Darren

2009-01-01

This paper presents new solutions for any finite number of bubbles steadily translating along a Hele-Shaw channel. This constitutes a nonlinear free boundary problem. The solutions can be written down explicitly in terms of a special transcendental function called the Schottky-Klein prime function. This work generalizes the exact solutions for a single bubble in a channel found by Tanveer (1987 Phys. Fluids 30 651-8) as well as the solutions for streams of bubbles aligned along the channel centreline due to Vasconcelos (1994 Phys. Rev. E 50 R3306-9).

Nonlocal symmetry and explicit solutions from the CRE method of the Boussinesq equation

NASA Astrophysics Data System (ADS)

Zhao, Zhonglong; Han, Bo

2018-04-01

In this paper, we analyze the integrability of the Boussinesq equation by using the truncated Painlevé expansion and the CRE method. Based on the truncated Painlevé expansion, the nonlocal symmetry and Bäcklund transformation of this equation are obtained. A prolonged system is introduced to localize the nonlocal symmetry to the local Lie point symmetry. It is proved that the Boussinesq equation is CRE solvable. The two-solitary-wave fusion solutions, single soliton solutions and soliton-cnoidal wave solutions are presented by means of the Bäcklund transformations.

Weakly charged generalized Kerr-NUT-(A)dS spacetimes

NASA Astrophysics Data System (ADS)

Frolov, Valeri P.; Krtouš, Pavel; Kubizňák, David

2017-08-01

We find an explicit solution of the source free Maxwell equations in a generalized Kerr-NUT-(A)dS spacetime in all dimensions. This solution is obtained as a linear combination of the closed conformal Killing-Yano tensor hab, which is present in such a spacetime, and a derivative of the primary Killing vector, associated with hab. For the vanishing cosmological constant the obtained solution reduces to the Wald's electromagnetic field generated from the primary Killing vector.

The High-Resolution Wave-Propagation Method Applied to Meso- and Micro-Scale Flows

NASA Technical Reports Server (NTRS)

Ahmad, Nashat N.; Proctor, Fred H.

2012-01-01

The high-resolution wave-propagation method for computing the nonhydrostatic atmospheric flows on meso- and micro-scales is described. The design and implementation of the Riemann solver used for computing the Godunov fluxes is discussed in detail. The method uses a flux-based wave decomposition in which the flux differences are written directly as the linear combination of the right eigenvectors of the hyperbolic system. The two advantages of the technique are: 1) the need for an explicit definition of the Roe matrix is eliminated and, 2) the inclusion of source term due to gravity does not result in discretization errors. The resulting flow solver is conservative and able to resolve regions of large gradients without introducing dispersion errors. The methodology is validated against exact analytical solutions and benchmark cases for non-hydrostatic atmospheric flows.

Explicit finite difference predictor and convex corrector with applications to hyperbolic partial differential equations

NASA Technical Reports Server (NTRS)

Dey, C.; Dey, S. K.

1983-01-01

An explicit finite difference scheme consisting of a predictor and a corrector has been developed and applied to solve some hyperbolic partial differential equations (PDEs). The corrector is a convex-type function which is applied at each time level and at each mesh point. It consists of a parameter which may be estimated such that for larger time steps the algorithm should remain stable and generate a fast speed of convergence to the steady-state solution. Some examples have been given.

Understanding the Double Quantum Muonium RF Resonance

NASA Astrophysics Data System (ADS)

Kreitzman, S. R.; Cottrell, S. P.; Fleming, D. G.; Sun-Mack, S.

A physically intuitive analytical solution to the Mu + RF Hamiltonian and lineshape is developed. The method is based on reformulating the problem in a basis set that explicitly accounts for the 1q RF transitions and identifying an isolated upper 1q quasi-eigenstate within that basis. Subsequently the double quantum resonance explicitly manifests itself via the non-zero interaction term between the pair of lower ortho-normalized 1q basis states, which in this field region are substantially the | \\uparrow \\uparrow > and | \\downarrow \\downarrow > Mu states.

Constitutive error based parameter estimation technique for plate structures using free vibration signatures

NASA Astrophysics Data System (ADS)

Guchhait, Shyamal; Banerjee, Biswanath

2018-04-01

In this paper, a variant of constitutive equation error based material parameter estimation procedure for linear elastic plates is developed from partially measured free vibration sig-natures. It has been reported in many research articles that the mode shape curvatures are much more sensitive compared to mode shape themselves to localize inhomogeneity. Complying with this idea, an identification procedure is framed as an optimization problem where the proposed cost function measures the error in constitutive relation due to incompatible curvature/strain and moment/stress fields. Unlike standard constitutive equation error based procedure wherein a solution of a couple system is unavoidable in each iteration, we generate these incompatible fields via two linear solves. A simple, yet effective, penalty based approach is followed to incorporate measured data. The penalization parameter not only helps in incorporating corrupted measurement data weakly but also acts as a regularizer against the ill-posedness of the inverse problem. Explicit linear update formulas are then developed for anisotropic linear elastic material. Numerical examples are provided to show the applicability of the proposed technique. Finally, an experimental validation is also provided.

FBILI method for multi-level line transfer

NASA Astrophysics Data System (ADS)

Kuzmanovska, O.; Atanacković, O.; Faurobert, M.

2017-07-01

Efficient non-LTE multilevel radiative transfer calculations are needed for a proper interpretation of astrophysical spectra. In particular, realistic simulations of time-dependent processes or multi-dimensional phenomena require that the iterative method used to solve such non-linear and non-local problem is as fast as possible. There are several multilevel codes based on efficient iterative schemes that provide a very high convergence rate, especially when combined with mathematical acceleration techniques. The Forth-and-Back Implicit Lambda Iteration (FBILI) developed by Atanacković-Vukmanović et al. [1] is a Gauss-Seidel-type iterative scheme that is characterized by a very high convergence rate without the need of complementing it with additional acceleration techniques. In this paper we make the implementation of the FBILI method to the multilevel atom line transfer in 1D more explicit. We also consider some of its variants and investigate their convergence properties by solving the benchmark problem of CaII line formation in the solar atmosphere. Finally, we compare our solutions with results obtained with the well known code MULTI.

A fast object-oriented Matlab implementation of the Reproducing Kernel Particle Method

NASA Astrophysics Data System (ADS)

Barbieri, Ettore; Meo, Michele

2012-05-01

Novel numerical methods, known as Meshless Methods or Meshfree Methods and, in a wider perspective, Partition of Unity Methods, promise to overcome most of disadvantages of the traditional finite element techniques. The absence of a mesh makes meshfree methods very attractive for those problems involving large deformations, moving boundaries and crack propagation. However, meshfree methods still have significant limitations that prevent their acceptance among researchers and engineers, namely the computational costs. This paper presents an in-depth analysis of computational techniques to speed-up the computation of the shape functions in the Reproducing Kernel Particle Method and Moving Least Squares, with particular focus on their bottlenecks, like the neighbour search, the inversion of the moment matrix and the assembly of the stiffness matrix. The paper presents numerous computational solutions aimed at a considerable reduction of the computational times: the use of kd-trees for the neighbour search, sparse indexing of the nodes-points connectivity and, most importantly, the explicit and vectorized inversion of the moment matrix without using loops and numerical routines.

Soliton structure versus singularity analysis: Third-order completely intergrable nonlinear differential equations in 1 + 1-dimensions

NASA Astrophysics Data System (ADS)

Fuchssteiner, Benno; Carillo, Sandra

1989-01-01

Bäcklund transformations between all known completely integrable third-order differential equations in (1 + 1)-dimensions are established and the corresponding transformations formulas for their hereditary operators and Hamiltonian formulations are exhibited. Some of these Bäcklund transformations are not injective; therefore additional non-commutative symmetry groups are found for some equations. These non-commutative symmetry groups are classified as having a semisimple part isomorphic to the affine algebra A(1)1. New completely integrable third-order integro-differential equations, some depending explicitly on x, are given. These new equations give rise to nonin equation. Connections between the singularity equations (from the Painlevé analysis) and the nonlinear equations for interacting solitons are established. A common approach to singularity analysis and soliton structure is introduced. The Painlevé analysis is modified in such a sense that it carries over directly and without difficulty to the time evolution of singularity manifolds of equations like the sine-Gordon and nonlinear Schrödinger equation. A method to recover the Painlevé series from its constant level term is exhibit. The soliton-singularity transform is recognized to be connected to the Möbius group. This gives rise to a Darboux-like result for the spectral properties of the recursion operator. These connections are used in order to explain why poles of soliton equations move like trajectories of interacting solitons. Furthermore it is explicitly computed how solitons of singularity equations behave under the effect of this soliton-singularity transform. This then leads to the result that only for scaling degrees α = -1 and α = -2 the usual Painlevé analysis can be carried out. A new invariance principle, connected to kernels of differential operators is discovered. This new invariance, for example, connects the explicit solutions of the Liouville equation with the Miura transform. Simple methods are exhibited which allow to compute out of N-soliton solutions of the KdV (Bargman potentials) explicit solutions of equations like the Harry Dym equation. Certain solutions are plotted.

Mean-force-field and mean-spherical approximations for the electric microfield distribution at a charged point in the charged-hard-particles fluid

NASA Astrophysics Data System (ADS)

Rosenfeld, Yaakov

1989-01-01

The linearized mean-force-field approximation, leading to a Gaussian distribution, provides an exact formal solution to the mean-spherical integral equation model for the electric microfield distribution at a charged point in the general charged-hard-particles fluid. Lado's explicit solution for plasmas immediately follows this general observation.

Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer Processes

DTIC Science & Technology

devices and photoelectrochemical cells. Theoretical methodology for simulating the nonadiabatic dynamics of photoinduced PCET reactions in solution has...tuning and control of the ultrafast dynamics is crucial for designing renewable and sustainable energy sources, such as artificial photosynthesis...describes the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus is represented as a

More on ghosts in the Dvali-Gabadaze-Porrati model

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

Gorbunov, Dmitry; Sibiryakov, Sergei; Koyama, Kazuya

2006-02-15

It is shown by an explicit calculation that the excitations about the self-accelerating cosmological solution of the Dvali-Gabadaze-Porrati model contain a ghost mode. This raises serious doubts about viability of this solution. Our analysis reveals the similarity between the quadratic theory for the perturbations around the self-accelerating universe and an Abelian gauge model with two Stueckelberg fields.

Computer-Aided Group Problem Solving for Unified Life Cycle Engineering (ULCE)

DTIC Science & Technology

1989-02-01

defining the problem, generating alternative solutions, evaluating alternatives, selecting alternatives, and implementing the solution. Systems...specialist in group dynamics, assists the group in formulating the problem and selecting a model framework. The analyst provides the group with computer...allocating resources, evaluating and selecting options, making judgments explicit, and analyzing dynamic systems. c. University of Rhode Island Drs. Geoffery

Automatic partitioning of unstructured meshes for the parallel solution of problems in computational mechanics

NASA Technical Reports Server (NTRS)

Farhat, Charbel; Lesoinne, Michel

1993-01-01

Most of the recently proposed computational methods for solving partial differential equations on multiprocessor architectures stem from the 'divide and conquer' paradigm and involve some form of domain decomposition. For those methods which also require grids of points or patches of elements, it is often necessary to explicitly partition the underlying mesh, especially when working with local memory parallel processors. In this paper, a family of cost-effective algorithms for the automatic partitioning of arbitrary two- and three-dimensional finite element and finite difference meshes is presented and discussed in view of a domain decomposed solution procedure and parallel processing. The influence of the algorithmic aspects of a solution method (implicit/explicit computations), and the architectural specifics of a multiprocessor (SIMD/MIMD, startup/transmission time), on the design of a mesh partitioning algorithm are discussed. The impact of the partitioning strategy on load balancing, operation count, operator conditioning, rate of convergence and processor mapping is also addressed. Finally, the proposed mesh decomposition algorithms are demonstrated with realistic examples of finite element, finite volume, and finite difference meshes associated with the parallel solution of solid and fluid mechanics problems on the iPSC/2 and iPSC/860 multiprocessors.

Explicit solutions of normal form of driven oscillatory systems in entrainment bands

NASA Astrophysics Data System (ADS)

Tsarouhas, George E.; Ross, John

1988-11-01

As in a prior article (Ref. 1), we consider an oscillatory dissipative system driven by external sinusoidal perturbations of given amplitude Q and frequency ω. The kinetic equations are transformed to normal form and solved for small Q near a Hopf bifurcation to oscillations in the autonomous system. Whereas before we chose irrational ratios of the frequency of the autonomous system ωn to ω, with quasiperiodic response of the system to the perturbation, we now choose rational coprime ratios, with periodic response (entrainment). The dissipative system has either two variables or is adequately described by two variables near the bifurcation. We obtain explicit solutions and develop these in detail for ωn/ω=1; 1:2; 2:1; 1:3; 3:1. We choose a specific dissipative model (Brusselator) and test the theory by comparison with full numerical solutions. The analytic solutions of the theory give an excellent approximation for the autonomous system near the bifurcation. The theoretically predicted and calculated entrainment bands agree very well for small Q in the vicinity of the bifurcation (small μ); deviations increase with increasing Q and μ. The theory is applicable to one or two external periodic perturbations.

On the use temperature parameterized rate coefficients in the estimation of non-equilibrium reaction rates

NASA Astrophysics Data System (ADS)

Shizgal, Bernie D.; Chikhaoui, Aziz

2006-06-01

The present paper considers a detailed analysis of the nonequilibrium effects for a model reactive system with the Chapman-Eskog (CE) solution of the Boltzmann equation as well as an explicit time dependent solution. The elastic cross sections employed are a hard sphere cross section and the Maxwell molecule cross section. Reactive cross sections which model reactions with and without activation energy are used. A detailed comparison is carried out with these solutions of the Boltzmann equation and the approximation introduced by Cukrowski and coworkers [J. Chem. Phys. 97 (1992) 9086; Chem. Phys. 89 (1992) 159; Physica A 188 (1992) 344; Chem. Phys. Lett. A 297 (1998) 402; Physica A 275 (2000) 134; Chem. Phys. Lett. 341 (2001) 585; Acta Phys. Polonica B 334 (2003) 3607.] based on the temperature of the reactive particles. We show that the Cukrowski approximation has limited applicability for the large class of reactive systems studied in this paper. The explicit time dependent solutions of the Boltzmann equation demonstrate that the CE approach is valid only for very slow reactions for which the corrections to the equilibrium rate coefficient are very small.

Electrostatic and electrodynamic response properties of nanostructures

NASA Astrophysics Data System (ADS)

Ayaz, Yuksel

1999-11-01

This thesis addresses the problem of nanostructure dielectric response to excitation by electric fields, both in the electrostatic c→infinity and the electrodynamic regimes. The nanostructures treated include planar quantum wells and quantum wires embedded in the vicinity of the bounding surface of the host semiconductor medium. Various cases are analyzed, including a single well or wire, a double well or wire, a lattice of N wells or wires and an infinite superlattice of wells or wires. The host medium is considered to have phonons and/or a bulk semiconductor plasma which interact with the plasmons of the embedded quantum wells or wires, and the host plasma is treated in both the local "cold" plasma regime and the nonlocal "hot" plasma regime. New hybridized quantum plasma collective modes emerge from these studies. The techniques employed here include the variational differential formulation of integral equations for the inverse dielectric function (in electrostatic case) and the dyadic Green's function (in the electrodynamic case) for the various systems described above. These integral equations are then solved in frequency-position representation by a variety of techniques depending on the geometrical features of the particular problem. Explicit closed form solutions for the inverse dielectric function or dyadic Green's function facilitate identification of the coupled collective modes in terms of their frequency poles, and the residues at the pole positions provide the relative amplitudes with which these normal modes respond to external excitation. Interesting features found include, for example, explicit formulas showing the transference of coupling of a two dimensional (2D) quantum well plasmon from a surface phonon to a bulk phonon as the 2D quantum well is displaced away from the bounding surface, deeper into the medium.

Connecting Free Energy Surfaces in Implicit and Explicit Solvent: an Efficient Method to Compute Conformational and Solvation Free Energies

PubMed Central

Deng, Nanjie; Zhang, Bin W.; Levy, Ronald M.

2015-01-01

The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions and protein-ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ~3 kcal/mol at only ~8 % of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the explicit/implicit thermodynamic cycle. PMID:26236174

Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

PubMed

Deng, Nanjie; Zhang, Bin W; Levy, Ronald M

2015-06-09

The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.

Types of high self-esteem and prejudice: how implicit self-esteem relates to ethnic discrimination among high explicit self-esteem individuals.

PubMed

Jordan, Christian H; Spencer, Steven J; Zanna, Mark P

2005-05-01

There is increasing recognition that high self-esteem is heterogeneous. Recent research suggests that individuals who report having high self-esteem (i.e., have high explicit self-esteem) behave more defensively to the extent that they have relatively low implicit self-esteem. The current studies test whether individuals with high explicit self-esteem are more likely to discriminate ethnically, as a defensive technique, to the extent that they have relatively low implicit self-esteem. The results support this prediction. Among participants with high explicit self-esteem, all of whom were threatened by negative performance feedback, those with relatively low implicit self-esteem recommended a more severe punishment for a Native, but not a White, student who started a fist-fight. In Study 2, this pattern was not apparent for participants with relatively low explicit self-esteem.

A Non-Blaming Chance and Action Approach to Therapy with Sexually Explicit Media Overuse: A Case Study

ERIC Educational Resources Information Center

Wernik, Uri

2012-01-01

In this clinical presentation a non-blaming, non-judgmental approach to overuse of sexually explicit media (SEM) is introduced. This approach normalizes the problem and sees it in the context of evolution and market forces. It is claimed that such an approach contributes to change and strengthens the therapeutic alliance. A new technique utilizing…

Supersonic flow past oscillating airfoils including nonlinear thickness effects

NASA Technical Reports Server (NTRS)

Van Dyke, Milton D

1954-01-01

A solution to second order in thickness is derived for harmonically oscillating two-dimensional airfoils in supersonic flow. For slow oscillations of an arbitrary profile, the result is found as a series including the third power of frequency. For arbitrary frequencies, the method of solution for any specific profile is indicated, and the explicit solution derived for a single wedge. Nonlinear thickness effects are found generally to reduce the torsional damping, and so enlarge the range of Mach numbers within which torsional instability is possible.

Kundt solutions of minimal massive 3D gravity

NASA Astrophysics Data System (ADS)

Deger, Nihat Sadik; Sarıoǧlu, Ã.-zgür

2015-11-01

We construct Kundt solutions of minimal massive gravity theory and show that, similar to topologically massive gravity (TMG), most of them are constant scalar invariant (CSI) spacetimes that correspond to deformations of round and warped (A)dS. We also find an explicit non-CSI Kundt solution at the merger point. Finally, we give their algebraic classification with respect to the traceless Ricci tensor (Segre classification) and show that their Segre types match with the types of their counterparts in TMG.

Newton-like methods for Navier-Stokes solution

NASA Astrophysics Data System (ADS)

Qin, N.; Xu, X.; Richards, B. E.

1992-12-01

The paper reports on Newton-like methods called SFDN-alpha-GMRES and SQN-alpha-GMRES methods that have been devised and proven as powerful schemes for large nonlinear problems typical of viscous compressible Navier-Stokes solutions. They can be applied using a partially converged solution from a conventional explicit or approximate implicit method. Developments have included the efficient parallelization of the schemes on a distributed memory parallel computer. The methods are illustrated using a RISC workstation and a transputer parallel system respectively to solve a hypersonic vortical flow.

Bidirectional solitons on water.

PubMed

Zhang, Jin E; Li, Yishen

2003-01-01

A theory of bidirectional solitons on water is developed by using an integrable Boussinesq surface-variable equation. We present an explicit transformation between the system and a member of the Ablowitz-Kaup-Newell-Segur system, and derive an exact multisoliton solution by using a Darboux transformation. The phase shifts and the maximum wave heights during the interaction are studied for two-soliton overtaking and head-on collisions. They agree with the Korteweg-de Vries solution for overtaking collision and the perturbation solution for head-on collision.

Perturbed invariant subspaces and approximate generalized functional variable separation solution for nonlinear diffusion-convection equations with weak source

NASA Astrophysics Data System (ADS)

Xia, Ya-Rong; Zhang, Shun-Li; Xin, Xiang-Peng

2018-03-01

In this paper, we propose the concept of the perturbed invariant subspaces (PISs), and study the approximate generalized functional variable separation solution for the nonlinear diffusion-convection equation with weak source by the approximate generalized conditional symmetries (AGCSs) related to the PISs. Complete classification of the perturbed equations which admit the approximate generalized functional separable solutions (AGFSSs) is obtained. As a consequence, some AGFSSs to the resulting equations are explicitly constructed by way of examples.

Grid-Independent Large-Eddy Simulation in Turbulent Channel Flow using Three-Dimensional Explicit Filtering

NASA Technical Reports Server (NTRS)

Gullbrand, Jessica

2003-01-01

In this paper, turbulence-closure models are evaluated using the 'true' LES approach in turbulent channel flow. The study is an extension of the work presented by Gullbrand (2001), where fourth-order commutative filter functions are applied in three dimensions in a fourth-order finite-difference code. The true LES solution is the grid-independent solution to the filtered governing equations. The solution is obtained by keeping the filter width constant while the computational grid is refined. As the grid is refined, the solution converges towards the true LES solution. The true LES solution will depend on the filter width used, but will be independent of the grid resolution. In traditional LES, because the filter is implicit and directly connected to the grid spacing, the solution converges towards a direct numerical simulation (DNS) as the grid is refined, and not towards the solution of the filtered Navier-Stokes equations. The effect of turbulence-closure models is therefore difficult to determine in traditional LES because, as the grid is refined, more turbulence length scales are resolved and less influence from the models is expected. In contrast, in the true LES formulation, the explicit filter eliminates all scales that are smaller than the filter cutoff, regardless of the grid resolution. This ensures that the resolved length-scales do not vary as the grid resolution is changed. In true LES, the cell size must be smaller than or equal to the cutoff length scale of the filter function. The turbulence-closure models investigated are the dynamic Smagorinsky model (DSM), the dynamic mixed model (DMM), and the dynamic reconstruction model (DRM). These turbulence models were previously studied using two-dimensional explicit filtering in turbulent channel flow by Gullbrand & Chow (2002). The DSM by Germano et al. (1991) is used as the USFS model in all the simulations. This enables evaluation of different reconstruction models for the RSFS stresses. The DMM consists of the scale-similarity model (SSM) by Bardina et al. (1983), which is an RSFS model, in linear combination with the DSM. In the DRM, the RSFS stresses are modeled by using an estimate of the unfiltered velocity in the unclosed term, while the USFS stresses are modeled by the DSM. The DSM and the DMM are two commonly used turbulence-closure models, while the DRM is a more recent model.

Exact solutions for (1 + 1)-dimensional nonlinear dispersive modified Benjamin-Bona-Mahony equation and coupled Klein-Gordon equations.

PubMed

Khan, Kamruzzaman; Akbar, M Ali; Islam, S M Rayhanul

2014-01-01

In this work, recently developed modified simple equation (MSE) method is applied to find exact traveling wave solutions of nonlinear evolution equations (NLEEs). To do so, we consider the (1 + 1)-dimensional nonlinear dispersive modified Benjamin-Bona-Mahony (DMBBM) equation and coupled Klein-Gordon (cKG) equations. Two classes of explicit exact solutions-hyperbolic and trigonometric solutions of the associated equations are characterized with some free parameters. Then these exact solutions correspond to solitary waves for particular values of the parameters. 02.30.Jr; 02.70.Wz; 05.45.Yv; 94.05.Fg.

Symbolic Analysis of Concurrent Programs with Polymorphism

NASA Technical Reports Server (NTRS)

Rungta, Neha Shyam

2010-01-01

The current trend of multi-core and multi-processor computing is causing a paradigm shift from inherently sequential to highly concurrent and parallel applications. Certain thread interleavings, data input values, or combinations of both often cause errors in the system. Systematic verification techniques such as explicit state model checking and symbolic execution are extensively used to detect errors in such systems [7, 9]. Explicit state model checking enumerates possible thread schedules and input data values of a program in order to check for errors [3, 9]. To partially mitigate the state space explosion from data input values, symbolic execution techniques substitute data input values with symbolic values [5, 7, 6]. Explicit state model checking and symbolic execution techniques used in conjunction with exhaustive search techniques such as depth-first search are unable to detect errors in medium to large-sized concurrent programs because the number of behaviors caused by data and thread non-determinism is extremely large. We present an overview of abstraction-guided symbolic execution for concurrent programs that detects errors manifested by a combination of thread schedules and data values [8]. The technique generates a set of key program locations relevant in testing the reachability of the target locations. The symbolic execution is then guided along these locations in an attempt to generate a feasible execution path to the error state. This allows the execution to focus in parts of the behavior space more likely to contain an error.

Two alternative ways for solving the coordination problem in multilevel optimization

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, Jaroslaw

1991-01-01

Two techniques for formulating the coupling between levels in multilevel optimization by linear decomposition, proposed as improvements over the original formulation, now several years old, that relied on explicit equality constraints which were shown by application experience as occasionally causing numerical difficulties. The two new techniques represent the coupling without using explicit equality constraints, thus avoiding the above diffuculties and also reducing computational cost of the procedure. The old and new formulations are presented in detail and illustrated by an example of a structural optimization. A generic version of the improved algorithm is also developed for applications to multidisciplinary systems not limited to structures.

A Technique for Showing Causal Arguments in Accident Reports

NASA Technical Reports Server (NTRS)

Holloway, C. M.; Johnson, C. W.

2005-01-01

In the prototypical accident report, specific findings, particularly those related to causes and contributing factors, are usually written out explicitly and clearly. Also, the evidence upon which these findings are based is typically explained in detail. Often lacking, however, is any explicit discussion, description, or depiction of the arguments that connect the findings and the evidence. That is, the reports do not make clear why the investigators believe that the specific evidence they found necessarily leads to the particular findings they enumerated. This paper shows how graphical techniques can be used to depict relevant arguments supporting alternate positions on the causes of a complex road-traffic accident.

Fluid and Electrolyte Balance model (FEB)

NASA Technical Reports Server (NTRS)

Fitzjerrell, D. G.

1973-01-01

The effects of various oral input water loads on solute and water distribution throughout the body are presented in the form of a model. The model was a three compartment model; the three compartments being plasma, interstitial fluid and cellular fluid. Sodium, potassium, chloride and urea were the only major solutes considered explicitly. The control of body water and electrolyte distribution was affected via drinking and hormone levels.

On stability of the solutions of inverse problem for determining the right-hand side of a degenerate parabolic equation with two independent variables

NASA Astrophysics Data System (ADS)

Kamynin, V. L.; Bukharova, T. I.

2017-01-01

We prove the estimates of stability with respect to perturbations of input data for the solutions of inverse problems for degenerate parabolic equations with unbounded coefficients. An important feature of these estimates is that the constants in these estimates are written out explicitly by the input data of the problem.

Dynamics of a Definition: A Framework to Analyse Student Construction of the Concept of Solution to a Differential Equation

ERIC Educational Resources Information Center

Raychaudhuri, Debasree

2008-01-01

In this note we develop a framework that makes explicit the inherent dynamic structure of certain mathematical definitions by means of the four facets of context-entity-process-object. These facets and their interrelations are then used to capture and interpret specific aspects of student constructions of the concept of solution to first order…

Peridynamic thermal diffusion

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

Oterkus, Selda; Madenci, Erdogan, E-mail: madenci@email.arizona.edu; Agwai, Abigail

This study presents the derivation of ordinary state-based peridynamic heat conduction equation based on the Lagrangian formalism. The peridynamic heat conduction parameters are related to those of the classical theory. An explicit time stepping scheme is adopted for numerical solution of various benchmark problems with known solutions. It paves the way for applying the peridynamic theory to other physical fields such as neutronic diffusion and electrical potential distribution.

Solution Methods for Certain Evolution Equations

NASA Astrophysics Data System (ADS)

Vega-Guzman, Jose Manuel

Solution methods for certain linear and nonlinear evolution equations are presented in this dissertation. Emphasis is placed mainly on the analytical treatment of nonautonomous differential equations, which are challenging to solve despite the existent numerical and symbolic computational software programs available. Ideas from the transformation theory are adopted allowing one to solve the problems under consideration from a non-traditional perspective. First, the Cauchy initial value problem is considered for a class of nonautonomous and inhomogeneous linear diffusion-type equation on the entire real line. Explicit transformations are used to reduce the equations under study to their corresponding standard forms emphasizing on natural relations with certain Riccati(and/or Ermakov)-type systems. These relations give solvability results for the Cauchy problem of the parabolic equation considered. The superposition principle allows to solve formally this problem from an unconventional point of view. An eigenfunction expansion approach is also considered for this general evolution equation. Examples considered to corroborate the efficacy of the proposed solution methods include the Fokker-Planck equation, the Black-Scholes model and the one-factor Gaussian Hull-White model. The results obtained in the first part are used to solve the Cauchy initial value problem for certain inhomogeneous Burgers-type equation. The connection between linear (the Diffusion-type) and nonlinear (Burgers-type) parabolic equations is stress in order to establish a strong commutative relation. Traveling wave solutions of a nonautonomous Burgers equation are also investigated. Finally, it is constructed explicitly the minimum-uncertainty squeezed states for quantum harmonic oscillators. They are derived by the action of corresponding maximal kinematical invariance group on the standard ground state solution. It is shown that the product of the variances attains the required minimum value only at the instances that one variance is a minimum and the other is a maximum, when the squeezing of one of the variances occurs. Such explicit construction is possible due to the relation between the diffusion-type equation studied in the first part and the time-dependent Schrodinger equation. A modication of the radiation field operators for squeezed photons in a perfect cavity is also suggested with the help of a nonstandard solution of Heisenberg's equation of motion.

Rational solutions to the KPI equation and multi rogue waves

NASA Astrophysics Data System (ADS)

Gaillard, Pierre

2016-04-01

We construct here rational solutions to the Kadomtsev-Petviashvili equation (KPI) as a quotient of two polynomials in x, y and t depending on several real parameters. This method provides an infinite hierarchy of rational solutions written in terms of polynomials of degrees 2 N(N + 1) in x, y and t depending on 2 N - 2 real parameters for each positive integer N. We give explicit expressions of the solutions in the simplest cases N = 1 and N = 2 and we study the patterns of their modulus in the (x , y) plane for different values of time t and parameters.

Higher-order vector discrete rogue-wave states in the coupled Ablowitz-Ladik equations: Exact solutions and stability.

PubMed

Wen, Xiao-Yong; Yan, Zhenya; Malomed, Boris A

2016-12-01

An integrable system of two-component nonlinear Ablowitz-Ladik equations is used to construct complex rogue-wave (RW) solutions in an explicit form. First, the modulational instability of continuous waves is studied in the system. Then, new higher-order discrete two-component RW solutions of the system are found by means of a newly derived discrete version of a generalized Darboux transformation. Finally, the perturbed evolution of these RW states is explored in terms of systematic simulations, which demonstrates that tightly and loosely bound RWs are, respectively, nearly stable and strongly unstable solutions.

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

PubMed

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

2010-12-09

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

Nucleation and evolution of spherical crystals with allowance for their unsteady-state growth rates

NASA Astrophysics Data System (ADS)

Alexandrov, D. V.

2018-02-01

The growth dynamics of a spherical crystal in a metastable liquid is analyzed theoretically. The unsteady-state contributions to the crystal radius and its growth rate are found as explicit functions of metastability level Δ and time t. It is shown that the fundamental contribution to the growth rate represents the time independent solution of a similar temperature conductivity problem (Alexandrov and Malygin 2013 J. Phys. A: Math. Theor. 46 455101) whereas the next unsteady-state contribution is proportional to Δ2 t . On the basis of these explicit unsteady-state solutions, the process of transient nucleation and growth of spherical crystals in a metastable system is theoretically studied at the intermediate stage of phase transformation. A complete analytical solution for the particle-radius distribution function and metastability level is constructed with allowance for the Weber-Volmer-Frenkel-Zel’dovich and Meirs kinetic mechanisms. It is shown that the obtained unsteady-state contribution to the crystal growth rate plays an important role in the nucleation process and drastically changes the particle-radius distribution function.

Comparative density functional study of the complexes [UO2(CO3)3]4- and [(UO2)3(CO3)6]6- in aqueous solution.

PubMed

Schlosser, Florian; Moskaleva, Lyudmila V; Kremleva, Alena; Krüger, Sven; Rösch, Notker

2010-06-28

With a relativistic all-electron density functional method, we studied two anionic uranium(VI) carbonate complexes that are important for uranium speciation and transport in aqueous medium, the mononuclear tris(carbonato) complex [UO(2)(CO(3))(3)](4-) and the trinuclear hexa(carbonato) complex [(UO(2))(3)(CO(3))(6)](6-). Focusing on the structures in solution, we applied for the first time a full solvation treatment to these complexes. We approximated short-range effects by explicit aqua ligands and described long-range electrostatic interactions via a polarizable continuum model. Structures and vibrational frequencies of "gas-phase" models with explicit aqua ligands agree best with experiment. This is accidental because the continuum model of the solvent to some extent overestimates the electrostatic interactions of these highly anionic systems with the bulk solvent. The calculated free energy change when three mono-nuclear complexes associate to the trinuclear complex, agrees well with experiment and supports the formation of the latter species upon acidification of a uranyl carbonate solution.

Quantum dynamics in continuum for proton transport II: Variational solvent-solute interface.

PubMed

Chen, Duan; Chen, Zhan; Wei, Guo-Wei

2012-01-01

Proton transport plays an important role in biological energy transduction and sensory systems. Therefore, it has attracted much attention in biological science and biomedical engineering in the past few decades. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins involving continuum, atomic, and quantum descriptions, assisted with the evolution, formation, and visualization of membrane channel surfaces. We describe proton dynamics quantum mechanically via a new density functional theory based on the Boltzmann statistics, while implicitly model numerous solvent molecules as a dielectric continuum to reduce the number of degrees of freedom. The density of all other ions in the solvent is assumed to obey the Boltzmann distribution in a dynamic manner. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic scale. A variational solute-solvent interface is designed to separate the explicit molecule and implicit solvent regions. We formulate a total free-energy functional to put proton kinetic and potential energies, the free energy of all other ions, and the polar and nonpolar energies of the whole system on an equal footing. The variational principle is employed to derive coupled governing equations for the proton transport system. Generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation, and generalized Kohn-Sham equation are obtained from the present variational framework. The variational solvent-solute interface is generated and visualized to facilitate the multiscale discrete/continuum/quantum descriptions. Theoretical formulations for the proton density and conductance are constructed based on fundamental laws of physics. A number of mathematical algorithms, including the Dirichlet-to-Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The gramicidin A channel is used to validate the performance of the proposed proton transport model and demonstrate the efficiency of the proposed mathematical algorithms. The proton channel conductances are studied over a number of applied voltages and reference concentrations. A comparison with experimental data verifies the present model predictions and confirms the proposed model. Copyright © 2011 John Wiley & Sons, Ltd.

Solving quantum optimal control problems using Clebsch variables and Lin constraints

NASA Astrophysics Data System (ADS)

Delgado-Téllez, M.; Ibort, A.; Rodríguez de la Peña, T.

2018-01-01

Clebsch variables (and Lin constraints) are applied to the study of a class of optimal control problems for affine-controlled quantum systems. The optimal control problem will be modelled with controls defined on an auxiliary space where the dynamical group of the system acts freely. The reciprocity between both theories: the classical theory defined by the objective functional and the quantum system, is established by using a suitable version of Lagrange’s multipliers theorem and a geometrical interpretation of the constraints of the system as defining a subspace of horizontal curves in an associated bundle. It is shown how the solutions of the variational problem defined by the objective functional determine solutions of the quantum problem. Then a new way of obtaining explicit solutions for a family of optimal control problems for affine-controlled quantum systems (finite or infinite dimensional) is obtained. One of its main advantages, is the the use of Clebsch variables allows to compute such solutions from solutions of invariant problems that can often be computed explicitly. This procedure can be presented as an algorithm that can be applied to a large class of systems. Finally, some simple examples, spin control, a simple quantum Hamiltonian with an ‘Elroy beanie’ type classical model and a controlled one-dimensional quantum harmonic oscillator, illustrating the main features of the theory, will be discussed.

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.

Non-Invasive Methods to Characterize Soil-Plant Interactions at Different Scales

NASA Astrophysics Data System (ADS)

Javaux, M.; Kemna, A.; Muench, M.; Oberdoerster, C.; Pohlmeier, A.; Vanderborght, J.; Vereecken, H.

2006-05-01

Root water uptake is a dynamic and non-linear process, which interacts with the soil natural variability and boundary conditions to generate heterogeneous spatial distributions of soil water. Soil-root fluxes are spatially variable due to heterogeneous gradients and hydraulic connections between soil and roots. While 1-D effective representation of the root water uptake has been successfully applied to predict transpiration and average water content profiles, finer spatial characterization of the water distribution may be needed when dealing with solute transport. Indeed, root water uptake affects the water velocity field, which has an effect on solute velocity and dispersion. Although this variability originates from small-scale processes, these may still play an important role at larger scales. Therefore, in addition to investigate the variability of the soil hydraulic properties, experimental and numerical tools for characterizing root water uptake (and its effects on soil water distribution) from the pore to the field scales are needed to predict in a proper way the solute transport. Obviously, non-invasive and modeling techniques which are helpful to achieve this objective will evolve with the scale of interest. At the pore scale, soil structure and root-soil interface phenomena have to be investigated to understand the interactions between soil and roots. Magnetic resonance imaging may help to monitor water gradients and water content changes around roots while spectral induced polarization techniques may be used to characterize the structure of the pore space. At the column scale, complete root architecture of small plants and water content depletion around roots can be imaged by magnetic resonance. At that scale, models should explicitly take into account the three-dimensional gradient dependency of the root water uptake, to be able to predict solute transport. At larger scales however, simplified models, which implicitly take into account the heterogeneous root water uptake along roots, should be preferred given the complexity of the system. At such scales, electrical resistance tomography or ground-penetrating radar can be used to map the water content changes and derive effective parameters for predicting solute transport.

Exploring Hamiltonian dielectric solvent molecular dynamics

NASA Astrophysics Data System (ADS)

Bauer, Sebastian; Tavan, Paul; Mathias, Gerald

2014-09-01

Hamiltonian dielectric solvent (HADES) is a recent method [7,25], which enables Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric continua. Sample simulations of an α-helical decapeptide with and without explicit solvent demonstrate the high efficiency of HADES-MD. Addressing the folding of this peptide by replica exchange MD we study the properties of HADES by comparing melting curves, secondary structure motifs and salt bridges with explicit solvent results. Despite the unoptimized ad hoc parametrization of HADES, calculated reaction field energies correlate well with numerical grid solutions of the dielectric Poisson equation.

Comprehensive Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 3. Relating Solution-Phase to Gas-Phase Structures.

PubMed

Kondalaji, Samaneh Ghassabi; Khakinejad, Mahdiar; Valentine, Stephen J

2018-06-01

Molecular dynamics (MD) simulations have been utilized to study peptide ion conformer establishment during the electrospray process. An explicit water model is used for nanodroplets containing a model peptide and hydronium ions. Simulations are conducted at 300 K for two different peptide ion charge configurations and for droplets containing varying numbers of hydronium ions. For all conditions, modeling has been performed until production of the gas-phase ions and the resultant conformers have been compared to proposed gas-phase structures. The latter species were obtained from previous studies in which in silico candidate structures were filtered according to ion mobility and hydrogen-deuterium exchange (HDX) reactivity matches. Results from the present study present three key findings namely (1) the evidence from ion production modeling supports previous structure refinement studies based on mobility and HDX reactivity matching, (2) the modeling of the electrospray process is significantly improved by utilizing initial droplets existing below but close to the calculated Rayleigh limit, and (3) peptide ions in the nanodroplets sample significantly different conformers than those in the bulk solution due to altered physicochemical properties of the solvent. Graphical Abstract ᅟ.

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

NASA Astrophysics Data System (ADS)

D'Ambra, Pasqua; Tartaglione, Gaetano

2015-04-01

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

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

NASA Astrophysics Data System (ADS)

D'Ambra, Pasqua; Tartaglione, Gaetano

2015-03-01

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

On a method computing transient wave propagation in ionospheric regions

NASA Technical Reports Server (NTRS)

Gray, K. G.; Bowhill, S. A.

1978-01-01

A consequence of an exoatmospheric nuclear burst is an electromagnetic pulse (EMP) radiated from it. In a region far enough away from the burst, where nonlinear effects can be ignored, the EMP can be represented by a large-amplitude narrow-time-width plane-wave pulse. If the ionosphere intervenes the origin and destination of the EMP, frequency dispersion can cause significant changes in the original pulse upon reception. A method of computing these dispersive effects of transient wave propagation is summarized. The method described is different from the standard transform techniques and provides physical insight into the transient wave process. The method, although exact, can be used in approximating the early-time transient response of an ionospheric region by a simple integration with only explicit knowledge of the electron density, electron collision frequency, and electron gyrofrequency required. As an illustration of the method, it is applied to a simple example and contrasted with the corresponding transform solution.

An Advanced Hierarchical Hybrid Environment for Reliability and Performance Modeling

NASA Technical Reports Server (NTRS)

Ciardo, Gianfranco

2003-01-01

The key issue we intended to address in our proposed research project was the ability to model and study logical and probabilistic aspects of large computer systems. In particular, we wanted to focus mostly on automatic solution algorithms based on a state-space exploration as their first step, in addition to the more traditional discrete-event simulation approaches commonly employed in industry. One explicitly-stated goal was to extend by several orders of magnitude the size of models that can be solved exactly, using a combination of techniques: 1) Efficient exploration and storage of the state space using new data structures that require an amount of memory sublinear in the number states; and 2) Exploitation of the existing symmetries in the matrices describing the system behavior using Kronecker operators. Not only we have been successful in achieving the above goals, but we exceeded them in many respects.

A Lyapunov and Sacker–Sell spectral stability theory for one-step methods

DOE PAGES

Steyer, Andrew J.; Van Vleck, Erik S.

2018-04-13

Approximation theory for Lyapunov and Sacker–Sell spectra based upon QR techniques is used to analyze the stability of a one-step method solving a time-dependent (nonautonomous) linear ordinary differential equation (ODE) initial value problem in terms of the local error. Integral separation is used to characterize the conditioning of stability spectra calculations. The stability of the numerical solution by a one-step method of a nonautonomous linear ODE using real-valued, scalar, nonautonomous linear test equations is justified. This analysis is used to approximate exponential growth/decay rates on finite and infinite time intervals and establish global error bounds for one-step methods approximating uniformly,more » exponentially stable trajectories of nonautonomous and nonlinear ODEs. A time-dependent stiffness indicator and a one-step method that switches between explicit and implicit Runge–Kutta methods based upon time-dependent stiffness are developed based upon the theoretical results.« less

High-temperature ratchets with sawtooth potentials

NASA Astrophysics Data System (ADS)

Rozenbaum, Viktor M.; Shapochkina, Irina V.; Sheu, Sheh-Yi; Yang, Dah-Yen; Lin, Sheng Hsien

2016-11-01

The concept of the effective potential is suggested as an efficient instrument to get a uniform analytical description of stochastic high-temperature on-off flashing and rocking ratchets. The analytical representation for the average particle velocity, obtained within this technique, allows description of ratchets with sharp potentials (and potentials with jumps in particular). For sawtooth potentials, the explicit analytical expressions for the average velocity of on-off flashing and rocking ratchets valid for arbitrary frequencies of potential energy fluctuations are derived; the difference in their high-frequency asymptotics is explored for the smooth and cusped profiles, and profiles with jumps. The origin of the difference as well as the appearance of the jump behavior in ratchet characteristics are interpreted in terms of self-similar universal solutions which give the continuous description of the effect. It is shown how the jump behavior in motor characteristics arises from the competition between the characteristic times of the system.

Modeling of Density-Dependent Flow based on the Thermodynamically Constrained Averaging Theory

NASA Astrophysics Data System (ADS)

Weigand, T. M.; Schultz, P. B.; Kelley, C. T.; Miller, C. T.; Gray, W. G.

2016-12-01

The thermodynamically constrained averaging theory (TCAT) has been used to formulate general classes of porous medium models, including new models for density-dependent flow. The TCAT approach provides advantages that include a firm connection between the microscale, or pore scale, and the macroscale; a thermodynamically consistent basis; explicit inclusion of factors such as a diffusion that arises from gradients associated with pressure and activity and the ability to describe both high and low concentration displacement. The TCAT model is presented and closure relations for the TCAT model are postulated based on microscale averages and a parameter estimation is performed on a subset of the experimental data. Due to the sharpness of the fronts, an adaptive moving mesh technique was used to ensure grid independent solutions within the run time constraints. The optimized parameters are then used for forward simulations and compared to the set of experimental data not used for the parameter estimation.

A Lyapunov and Sacker–Sell spectral stability theory for one-step methods

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

Steyer, Andrew J.; Van Vleck, Erik S.

Approximation theory for Lyapunov and Sacker–Sell spectra based upon QR techniques is used to analyze the stability of a one-step method solving a time-dependent (nonautonomous) linear ordinary differential equation (ODE) initial value problem in terms of the local error. Integral separation is used to characterize the conditioning of stability spectra calculations. The stability of the numerical solution by a one-step method of a nonautonomous linear ODE using real-valued, scalar, nonautonomous linear test equations is justified. This analysis is used to approximate exponential growth/decay rates on finite and infinite time intervals and establish global error bounds for one-step methods approximating uniformly,more » exponentially stable trajectories of nonautonomous and nonlinear ODEs. A time-dependent stiffness indicator and a one-step method that switches between explicit and implicit Runge–Kutta methods based upon time-dependent stiffness are developed based upon the theoretical results.« less

Free Convection Nanofluid Flow in the Stagnation-Point Region of a Three-Dimensional Body

PubMed Central

Farooq, Umer

2014-01-01

Analytical results are presented for a steady three-dimensional free convection flow in the stagnation point region over a general curved isothermal surface placed in a nanofluid. The momentum equations in x- and y-directions, energy balance equation, and nanoparticle concentration equation are reduced to a set of four fully coupled nonlinear differential equations under appropriate similarity transformations. The well known technique optimal homotopy analysis method (OHAM) is used to obtain the exact solution explicitly, whose convergence is then checked in detail. Besides, the effects of the physical parameters, such as the Lewis number, the Brownian motion parameter, the thermophoresis parameter, and the buoyancy ratio on the profiles of velocities, temperature, and concentration, are studied and discussed. Furthermore the local skin friction coefficients in x- and y-directions, the local Nusselt number, and the local Sherwood number are examined for various values of the physical parameters. PMID:25114954

Thermal-Acoustic Analysis of a Metallic Integrated Thermal Protection System Structure

NASA Technical Reports Server (NTRS)

Behnke, Marlana N.; Sharma, Anurag; Przekop, Adam; Rizzi, Stephen A.

2010-01-01

A study is undertaken to investigate the response of a representative integrated thermal protection system structure under combined thermal, aerodynamic pressure, and acoustic loadings. A two-step procedure is offered and consists of a heat transfer analysis followed by a nonlinear dynamic analysis under a combined loading environment. Both analyses are carried out in physical degrees-of-freedom using implicit and explicit solution techniques available in the Abaqus commercial finite-element code. The initial study is conducted on a reduced-size structure to keep the computational effort contained while validating the procedure and exploring the effects of individual loadings. An analysis of a full size integrated thermal protection system structure, which is of ultimate interest, is subsequently presented. The procedure is demonstrated to be a viable approach for analysis of spacecraft and hypersonic vehicle structures under a typical mission cycle with combined loadings characterized by largely different time-scales.

On coupling fluid plasma and kinetic neutral physics models

DOE PAGES

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

2017-03-01

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

Exogenic and endogenic albedo and color patterns on Europa

NASA Technical Reports Server (NTRS)

Mcewen, A. S.

1986-01-01

New global and high-resolution multispectral mosaics of Europa have been produced from the Voyager imaging data. Photometric normalizations are based on multiple-image techniques that explicitly account for intrinsic albedo variations through pixel-by-pixel solutions. The exogenic color and albedo pattern on Europa is described by a second-order function of the cosine of the angular distance from the apex of orbital motion. On the basis of this second-order function and of color trends that are different on the leading and trailing hemispheres, the exogenic pattern is interpreted as being due to equilibrium between two dominant processes: (1) impact gardening and (2) magnetospheric interactions, including sulfur-ion implantation and sputtering redistribution. Removal of the model exogenic pattern in the mosaics reveals the endogenic variations, consisting of only two major units: darker (redder) and bright materials. Therefore Europa's visual spectral reflectivity is simple, having one continuous exogenic pattern and two discrete endogenic units.

H∞ state estimation of stochastic memristor-based neural networks with time-varying delays.

PubMed

Bao, Haibo; Cao, Jinde; Kurths, Jürgen; Alsaedi, Ahmed; Ahmad, Bashir

2018-03-01

This paper addresses the problem of H ∞ state estimation for a class of stochastic memristor-based neural networks with time-varying delays. Under the framework of Filippov solution, the stochastic memristor-based neural networks are transformed into systems with interval parameters. The present paper is the first to investigate the H ∞ state estimation problem for continuous-time Itô-type stochastic memristor-based neural networks. By means of Lyapunov functionals and some stochastic technique, sufficient conditions are derived to ensure that the estimation error system is asymptotically stable in the mean square with a prescribed H ∞ performance. An explicit expression of the state estimator gain is given in terms of linear matrix inequalities (LMIs). Compared with other results, our results reduce control gain and control cost effectively. Finally, numerical simulations are provided to demonstrate the efficiency of the theoretical results. Copyright © 2018 Elsevier Ltd. All rights reserved.

Second- and third-order upwind difference schemes for hyperbolic conservation laws

NASA Technical Reports Server (NTRS)

Yang, J. Y.

1984-01-01

Second- and third-order two time-level five-point explicit upwind-difference schemes are described for the numerical solution of hyperbolic systems of conservation laws and applied to the Euler equations of inviscid gas dynamics. Nonliner smoothing techniques are used to make the schemes total variation diminishing. In the method both hyperbolicity and conservation properties of the hyperbolic conservation laws are combined in a very natural way by introducing a normalized Jacobian matrix of the hyperbolic system. Entropy satisfying shock transition operators which are consistent with the upwind differencing are locally introduced when transonic shock transition is detected. Schemes thus constructed are suitable for shockcapturing calculations. The stability and the global order of accuracy of the proposed schemes are examined. Numerical experiments for the inviscid Burgers equation and the compressible Euler equations in one and two space dimensions involving various situations of aerodynamic interest are included and compared.

Effects of variable electrical conductivity and thermal conductivity on unsteady MHD free convection flow past an exponential accelerated inclined plate

NASA Astrophysics Data System (ADS)

Rana, B. M. Jewel; Ahmed, Rubel; Ahmmed, S. F.

2017-06-01

An analysis is carried out to investigate the effects of variable viscosity, thermal radiation, absorption of radiation and cross diffusion past an inclined exponential accelerated plate under the influence of variable heat and mass transfer. A set of suitable transformations has been used to obtain the non-dimensional coupled governing equations. Explicit finite difference technique has been used to solve the obtained numerical solutions of the present problem. Stability and convergence of the finite difference scheme have been carried out for this problem. Compaq Visual Fortran 6.6a has been used to calculate the numerical results. The effects of various physical parameters on the fluid velocity, temperature, concentration, coefficient of skin friction, rate of heat transfer, rate of mass transfer, streamlines and isotherms on the flow field have been presented graphically and discussed in details.

Spacetime encodings. IV. The relationship between Weyl curvature and Killing tensors in stationary axisymmetric vacuum spacetimes

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

Brink, Jeandrew

The problem of obtaining an explicit representation for the fourth invariant of geodesic motion (generalized Carter constant) of an arbitrary stationary axisymmetric vacuum spacetime generated from an Ernst potential is considered. The coupling between the nonlocal curvature content of the spacetime as encoded in the Weyl tensor, and the existence of a Killing tensor is explored and a constructive, algebraic test for a fourth-order Killing tensor suggested. The approach used exploits the variables defined for the Baecklund transformations to clarify the relationship between Weyl curvature, constants of geodesic motion, expressed as Killing tensors, and the solution-generation techniques. A new symmetricmore » noncovariant formulation of the Killing equations is given. This formulation transforms the problem of looking for fourth-order Killing tensors in 4D into one of looking for four interlocking two-manifolds admitting fourth-order Killing tensors in 2D.« less

The path integral on the Poincaré upper half-plane with a magnetic field and for the Morse potential

NASA Astrophysics Data System (ADS)

Grosche, Christian

1988-10-01

Rigorous path integral treatments on the Poincaré upper half-plane with a magnetic field and for the Morse potential are presented. The calculation starts with the path integral on the Poincaré upper half-plane with a magnetic field. By a Fourier expansion and a non-linear transformation this problem is reformulated in terms of the path integral for the Morse potential. This latter problem can be reduced by an appropriate space-time transformation to the path integral for the harmonic oscillator with generalised angular momentum, a technique which has been developed in recent years. The well-known solution for the last problem enables one to give explicit expressions for the Feynman kernels for the Morse potential and for the Poincaré upper half-plane with magnetic field, respectively. The wavefunctions and the energy spectrum for the bound and scattering states are given, respectively.

Typical performance of approximation algorithms for NP-hard problems

NASA Astrophysics Data System (ADS)

Takabe, Satoshi; Hukushima, Koji

2016-11-01

Typical performance of approximation algorithms is studied for randomized minimum vertex cover problems. A wide class of random graph ensembles characterized by an arbitrary degree distribution is discussed with the presentation of a theoretical framework. Herein, three approximation algorithms are examined: linear-programming relaxation, loopy-belief propagation, and the leaf-removal algorithm. The former two algorithms are analyzed using a statistical-mechanical technique, whereas the average-case analysis of the last one is conducted using the generating function method. These algorithms have a threshold in the typical performance with increasing average degree of the random graph, below which they find true optimal solutions with high probability. Our study reveals that there exist only three cases, determined by the order of the typical performance thresholds. In addition, we provide some conditions for classification of the graph ensembles and demonstrate explicitly some examples for the difference in thresholds.

Solutions for characterising natural landscapes in New Zealand using geographical information systems.

PubMed

Brabyn, Lars

2005-07-01

This paper explores solutions for characterising naturalness in relation to visual landscapes using Geographical Information System (GIS). It is argued that planners need to identify natural landscapes and monitor changes in their extent. Just like the indices that have been developed to describe the state of the economy, indices need to be developed that monitor the state of natural landscapes. The complications in characterising natural landscapes are outlined but it is argued that there is a need to develop definitions of natural landscapes that can be operationalised with a GIS. This will have the advantages of the efficiency of the technology and that the definition will be explicit and the implementation will be independent of the operator. Several GIS solutions are provided and these are an analysis of landcover, a density analysis of roads and utilities, and an analysis of property sizes. The analysis of property sizes is sensitive to many human modifications of the landscape because many developments begin with the subdivision of properties. However, it is argued in this paper that no one definition will suffice and that all three methods provide different, yet important, insights into natural landscape character. An aggregate classification of naturalness based on the majority value of the indices is demonstrated as well as a range of techniques for expressing the uncertainty of the aggregate classification.

EdgeMaps: visualizing explicit and implicit relations

NASA Astrophysics Data System (ADS)

Dörk, Marian; Carpendale, Sheelagh; Williamson, Carey

2011-01-01

In this work, we introduce EdgeMaps as a new method for integrating the visualization of explicit and implicit data relations. Explicit relations are specific connections between entities already present in a given dataset, while implicit relations are derived from multidimensional data based on shared properties and similarity measures. Many datasets include both types of relations, which are often difficult to represent together in information visualizations. Node-link diagrams typically focus on explicit data connections, while not incorporating implicit similarities between entities. Multi-dimensional scaling considers similarities between items, however, explicit links between nodes are not displayed. In contrast, EdgeMaps visualize both implicit and explicit relations by combining and complementing spatialization and graph drawing techniques. As a case study for this approach we chose a dataset of philosophers, their interests, influences, and birthdates. By introducing the limitation of activating only one node at a time, interesting visual patterns emerge that resemble the aesthetics of fireworks and waves. We argue that the interactive exploration of these patterns may allow the viewer to grasp the structure of a graph better than complex node-link visualizations.

A position-dependent mass model for the Thomas–Fermi potential: Exact solvability and relation to δ-doped semiconductors

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

Schulze-Halberg, Axel, E-mail: xbataxel@gmail.com; García-Ravelo, Jesús; Pacheco-García, Christian

We consider the Schrödinger equation in the Thomas–Fermi field, a model that has been used for describing electron systems in δ-doped semiconductors. It is shown that the problem becomes exactly-solvable if a particular effective (position-dependent) mass distribution is incorporated. Orthogonal sets of normalizable bound state solutions are constructed in explicit form, and the associated energies are determined. We compare our results with the corresponding findings on the constant-mass problem discussed by Ioriatti (1990) [13]. -- Highlights: ► We introduce an exactly solvable, position-dependent mass model for the Thomas–Fermi potential. ► Orthogonal sets of solutions to our model are constructed inmore » closed form. ► Relation to delta-doped semiconductors is discussed. ► Explicit subband bottom energies are calculated and compared to results obtained in a previous study.« less

An improved risk-explicit interval linear programming model for pollution load allocation for watershed management.

PubMed

Xia, Bisheng; Qian, Xin; Yao, Hong

2017-11-01

Although the risk-explicit interval linear programming (REILP) model has solved the problem of having interval solutions, it has an equity problem, which can lead to unbalanced allocation between different decision variables. Therefore, an improved REILP model is proposed. This model adds an equity objective function and three constraint conditions to overcome this equity problem. In this case, pollution reduction is in proportion to pollutant load, which supports balanced development between different regional economies. The model is used to solve the problem of pollution load allocation in a small transboundary watershed. Compared with the REILP original model result, our model achieves equity between the upstream and downstream pollutant loads; it also overcomes the problem of greatest pollution reduction, where sources are nearest to the control section. The model provides a better solution to the problem of pollution load allocation than previous versions.

Cosmology on a cosmic ring

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

Niedermann, Florian; Schneider, Robert, E-mail: florian.niedermann@physik.lmu.de, E-mail: robert.bob.schneider@physik.uni-muenchen.de

We derive the modified Friedmann equations for a generalization of the Dvali-Gabadadze-Porrati (DGP) model in which the brane has one additional compact dimension. The main new feature is the emission of gravitational waves into the bulk. We study two classes of solutions: first, if the compact dimension is stabilized, the waves vanish and one exactly recovers DGP cosmology. However, a stabilization by means of physical matter is not possible for a tension-dominated brane, thus implying a late time modification of 4D cosmology different from DGP. Second, for a freely expanding compact direction, we find exact attractor solutions with zero 4Dmore » Hubble parameter despite the presence of a 4D cosmological constant. The model hence constitutes an explicit example of dynamical degravitation at the full nonlinear level. Without stabilization, however, there is no 4D regime and the model is ruled out observationally, as we demonstrate explicitly by comparing to supernova data.« less

Investigating implicit knowledge in ontologies with application to the anatomical domain.

PubMed

Zhang, S; Bodenreider, O

2004-01-01

Knowledge in biomedical ontologies can be explicitly represented (often by means of semantic relations), but may also be implicit, i.e., embedded in the concept names and inferable from various combinations of semantic relations. This paper investigates implicit knowledge in two ontologies of anatomy: the Foundational Model of Anatomy and GALEN. The methods consist of extracting the knowledge explicitly represented, acquiring the implicit knowledge through augmentation and inference techniques, and identifying the origin of each semantic relation. The number of relations (12 million in FMA and 4.6 million in GALEN), broken down by source, is presented. Major findings include: each technique provides specific relations; and many relations can be generated by more than one technique. The application of these findings to ontology auditing, validation, and maintenance is discussed, as well as the application to ontology integration.

Plasmon excitations with a semi-integer angular momentum.

PubMed

Mendonça, J T; Serbeto, A; Vieira, J

2018-05-18

We provide an explicit model for a spin-1/2 quasi-particle, based on the superposition of plasmon excitations in a quantum plasmas with intrinsic orbital angular momentum. Such quasi-particle solutions can show remarkable similarities with single electrons moving in vacuum: they have spin-1/2, a finite rest mass, and a quantum dispersion. We also show that these quasi-particle solutions satisfy a criterium of energy minimum.

Finite-difference model for 3-D flow in bays and estuaries

USGS Publications Warehouse

Smith, Peter E.; Larock, Bruce E.; ,

1993-01-01

This paper describes a semi-implicit finite-difference model for the numerical solution of three-dimensional flow in bays and estuaries. The model treats the gravity wave and vertical diffusion terms in the governing equations implicitly, and other terms explicitly. The model achieves essentially second-order accurate and stable solutions in strongly nonlinear problems by using a three-time-level leapfrog-trapezoidal scheme for the time integration.

Mean-variance portfolio selection for defined-contribution pension funds with stochastic salary.

PubMed

Zhang, Chubing

2014-01-01

This paper focuses on a continuous-time dynamic mean-variance portfolio selection problem of defined-contribution pension funds with stochastic salary, whose risk comes from both financial market and nonfinancial market. By constructing a special Riccati equation as a continuous (actually a viscosity) solution to the HJB equation, we obtain an explicit closed form solution for the optimal investment portfolio as well as the efficient frontier.

A simple model of fluid flow and electrolyte balance in the body

NASA Technical Reports Server (NTRS)

White, R. J.; Neal, L.

1973-01-01

The model is basically a three-compartment model, the three compartments being the plasma, interstitial fluid and cellular fluid. Sodium, potassium, chloride and urea are the only major solutes considered explicitly. The control of body water and electrolyte distribution is affected via drinking and hormone levels. Basically, the model follows the effect of various oral input water loads on solute and water distribution throughout the body.

Electromagnetic van Kampen waves

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

Ignatov, A. M., E-mail: aign@fpl.gpi.ru

2017-01-15

The theory of van Kampen waves in plasma with an arbitrary anisotropic distribution function is developed. The obtained solutions are explicitly expressed in terms of the permittivity tensor. There are three types of perturbations, one of which is characterized by the frequency dependence on the wave vector, while for the other two, the dispersion relation is lacking. Solutions to the conjugate equations allowing one to solve the initial value problem are analyzed.

Oscillations and stability of numerical solutions of the heat conduction equation

NASA Technical Reports Server (NTRS)

Kozdoba, L. A.; Levi, E. V.

1976-01-01

The mathematical model and results of numerical solutions are given for the one dimensional problem when the linear equations are written in a rectangular coordinate system. All the computations are easily realizable for two and three dimensional problems when the equations are written in any coordinate system. Explicit and implicit schemes are shown in tabular form for stability and oscillations criteria; the initial temperature distribution is considered uniform.

Focusing of noncircular self-similar shock waves.

PubMed

Betelu, S I; Aronson, D G

2001-08-13

We study the focusing of noncircular shock waves in a perfect gas. We construct an explicit self-similar solution by combining three convergent plane waves with regular shock reflections between them. We then show, with a numerical Riemann solver, that there are initial conditions with smooth shocks whose intermediate asymptotic stage is described by the exact solution. Unlike the focusing of circular shocks, our self-similar shocks have bounded energy density.

Fractional cable model for signal conduction in spiny neuronal dendrites

NASA Astrophysics Data System (ADS)

Vitali, Silvia; Mainardi, Francesco

2017-06-01

The cable model is widely used in several fields of science to describe the propagation of signals. A relevant medical and biological example is the anomalous subdiffusion in spiny neuronal dendrites observed in several studies of the last decade. Anomalous subdiffusion can be modelled in several ways introducing some fractional component into the classical cable model. The Chauchy problem associated to these kind of models has been investigated by many authors, but up to our knowledge an explicit solution for the signalling problem has not yet been published. Here we propose how this solution can be derived applying the generalized convolution theorem (known as Efros theorem) for Laplace transforms. The fractional cable model considered in this paper is defined by replacing the first order time derivative with a fractional derivative of order α ∈ (0, 1) of Caputo type. The signalling problem is solved for any input function applied to the accessible end of a semi-infinite cable, which satisfies the requirements of the Efros theorem. The solutions corresponding to the simple cases of impulsive and step inputs are explicitly calculated in integral form containing Wright functions. Thanks to the variability of the parameter α, the corresponding solutions are expected to adapt to the qualitative behaviour of the membrane potential observed in experiments better than in the standard case α = 1.

Numerically stable formulas for a particle-based explicit exponential integrator

NASA Astrophysics Data System (ADS)

Nadukandi, Prashanth

2015-05-01

Numerically stable formulas are presented for the closed-form analytical solution of the X-IVAS scheme in 3D. This scheme is a state-of-the-art particle-based explicit exponential integrator developed for the particle finite element method. Algebraically, this scheme involves two steps: (1) the solution of tangent curves for piecewise linear vector fields defined on simplicial meshes and (2) the solution of line integrals of piecewise linear vector-valued functions along these tangent curves. Hence, the stable formulas presented here have general applicability, e.g. exact integration of trajectories in particle-based (Lagrangian-type) methods, flow visualization and computer graphics. The Newton form of the polynomial interpolation definition is used to express exponential functions of matrices which appear in the analytical solution of the X-IVAS scheme. The divided difference coefficients in these expressions are defined in a piecewise manner, i.e. in a prescribed neighbourhood of removable singularities their series approximations are computed. An optimal series approximation of divided differences is presented which plays a critical role in this methodology. At least ten significant decimal digits in the formula computations are guaranteed to be exact using double-precision floating-point arithmetic. The worst case scenarios occur in the neighbourhood of removable singularities found in fourth-order divided differences of the exponential function.

Simulating Space Capsule Water Landing with Explicit Finite Element Method

NASA Technical Reports Server (NTRS)

Wang, John T.; Lyle, Karen H.

2007-01-01

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

Extension of the KLI approximation toward the exact optimized effective potential.

PubMed

Iafrate, G J; Krieger, J B

2013-03-07

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Explicit ions/implicit water generalized Born model for nucleic acids

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

Tolokh, Igor S.; Thomas, Dennis G.; Onufriev, Alexey V.

Ion atmosphere around highly charged nucleic acid molecules plays a significant role in their dynamics, structure and interactions. Here we utilized the implicit solvent framework to develop a model for the explicit treatment of ions interacting with nucleic acid molecules. The proposed explicit ions/implicit water model is based on a significantly modified generalized Born (GB) model, and utilizes a non-standard approach to defining the solute/solvent dielectric boundary. Specifically, the model includes modifications to the GB interaction terms for the case of multiple interacting solutes – disconnected dielectric boundary around the solute-ion or ion-ion pairs. Fully analytical description of all energymore » components for charge-charge interactions is provided. The effectiveness of the approach is demonstrated by calculating the potential of mean force (PMF) for Na+-Cl− ion pair and by carrying out a set of Monte Carlo (MC) simulations of mono- and trivalent ions interacting with DNA and RNA duplexes. The monovalent (Na+) and trivalent (CoHex3+) counterion distributions predicted by the model are in close quantitative agreement with all-atom explicit water molecular dynamics simulations used as reference. Expressed in the units of energy, the maximum deviations of local ion concentrations from the reference are within kBT. The proposed explicit ions/implicit water GB model is able to resolve subtle features and differences of CoHex distributions around DNA and RNA duplexes. These features include preferential CoHex binding inside the major groove of RNA duplex, in contrast to CoHex biding at the "external" surface of the sugar-phosphate backbone of DNA duplex; these differences in the counterion binding patters were shown earlier to be responsible for the observed drastic differences in condensation propensities between short DNA and RNA duplexes. MC simulations of CoHex ions interacting with homopolymeric poly(dA·dT) DNA duplex with modified (de-methylated) and native Thymine bases are used to explore the physics behind CoHex-Thymine interactions. The simulations suggest that the ion desolvation penalty due to proximity to the low dielectric volume of the methyl group can contribute significantly to CoHex-Thymine interactions. Compared to the steric repulsion between the ion and the methyl group, the desolvation penalty interaction has a longer range, and may be important to consider in the context of methylation effects on DNA condensation.« less

Extension of the KLI approximation toward the exact optimized effective potential

NASA Astrophysics Data System (ADS)

Iafrate, G. J.; Krieger, J. B.

2013-03-01

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Development of a solution adaptive unstructured scheme for quasi-3D inviscid flows through advanced turbomachinery cascades

NASA Technical Reports Server (NTRS)

Usab, William J., Jr.; Jiang, Yi-Tsann

1991-01-01

The objective of the present research is to develop a general solution adaptive scheme for the accurate prediction of inviscid quasi-three-dimensional flow in advanced compressor and turbine designs. The adaptive solution scheme combines an explicit finite-volume time-marching scheme for unstructured triangular meshes and an advancing front triangular mesh scheme with a remeshing procedure for adapting the mesh as the solution evolves. The unstructured flow solver has been tested on a series of two-dimensional airfoil configurations including a three-element analytic test case presented here. Mesh adapted quasi-three-dimensional Euler solutions are presented for three spanwise stations of the NASA rotor 67 transonic fan. Computed solutions are compared with available experimental data.

Exact analytic solution for non-linear density fluctuation in a ΛCDM universe

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

Yoo, Jaiyul; Gong, Jinn-Ouk, E-mail: jyoo@physik.uzh.ch, E-mail: jinn-ouk.gong@apctp.org

We derive the exact third-order analytic solution of the matter density fluctuation in the proper-time hypersurface in a ΛCDM universe, accounting for the explicit time-dependence and clarifying the relation to the initial condition. Furthermore, we compare our analytic solution to the previous calculation in the comoving gauge, and to the standard Newtonian perturbation theory by providing Fourier kernels for the relativistic effects. Our results provide an essential ingredient for a complete description of galaxy bias in the relativistic context.

Explicit mathematical construction of relativistic nonlinear de Broglie waves described by three-dimensional (wave and electromagnetic) solitons ``piloted'' (controlled) by corresponding solutions of associated linear Klein-Gordon and Schrödinger equations

NASA Astrophysics Data System (ADS)

Vigier, Jean-Pierre

1991-02-01

Starting from a nonlinear relativistic Klein-Gordon equation derived from the stochastic interpretation of quantum mechanics (proposed by Bohm-Vigier, (1) Nelson, (2) de Broglie, (3) Guerra et al. (4) ), one can construct joint wave and particle, soliton-like solutions, which follow the average de Broglie-Bohm (5) real trajectories associated with linear solutions of the usual Schrödinger and Klein-Gordon equations.

Defocusing complex short-pulse equation and its multi-dark-soliton solution.

PubMed

Feng, Bao-Feng; Ling, Liming; Zhu, Zuonong

2016-05-01

In this paper, we propose a complex short-pulse equation of both focusing and defocusing types, which governs the propagation of ultrashort pulses in nonlinear optical fibers. It can be viewed as an analog of the nonlinear Schrödinger (NLS) equation in the ultrashort-pulse regime. Furthermore, we construct the multi-dark-soliton solution for the defocusing complex short-pulse equation through the Darboux transformation and reciprocal (hodograph) transformation. One- and two-dark-soliton solutions are given explicitly, whose properties and dynamics are analyzed and illustrated.

An outflow boundary condition for aeroacoustic computations

NASA Technical Reports Server (NTRS)

Hayder, M. Ehtesham; Hagstrom, Thomas

1995-01-01

A formulation of boundary condition for flows with small disturbances is presented. The authors test their methodology in an axisymmetric jet flow calculation, using both the Navier-Stokes and Euler equations. Solutions in the far field are assumed to be oscillatory. If the oscillatory disturbances are small, the growth of the solution variables can be predicted by linear theory. Eigenfunctions of the linear theory are used explicitly in the formulation of the boundary conditions. This guarantees correct solutions at the boundary in the limit where the predictions of linear theory are valid.

Counting supersymmetric branes

NASA Astrophysics Data System (ADS)

Kleinschmidt, Axel

2011-10-01

Maximal supergravity solutions are revisited and classified, with particular emphasis on objects of co-dimension at most two. This class of solutions includes branes whose tension scales with xxxx. We present a group theory derivation of the counting of these objects based on the corresponding tensor hierarchies derived from E 11 and discrete T- and U-duality transformations. This provides a rationale for the wrapping rules that were recently discussed for σ ≤ 3 in the literature and extends them. Explicit supergravity solutions that give rise to co-dimension two branes are constructed and analysed.

Eshelby's problem of a spherical inclusion eccentrically embedded in a finite spherical body

PubMed Central

He, Q.-C.

2017-01-01

Resorting to the superposition principle, the solution of Eshelby's problem of a spherical inclusion located eccentrically inside a finite spherical domain is obtained in two steps: (i) the solution to the problem of a spherical inclusion in an infinite space; (ii) the solution to the auxiliary problem of the corresponding finite spherical domain subjected to appropriate boundary conditions. Moreover, a set of functions called the sectional and harmonic deviators are proposed and developed to work out the auxiliary solution in a series form, including the displacement and Eshelby tensor fields. The analytical solutions are explicitly obtained and illustrated when the geometric and physical parameters and the boundary condition are specified. PMID:28293141

Explicit least squares system parameter identification for exact differential input/output models

NASA Technical Reports Server (NTRS)

Pearson, A. E.

1993-01-01

The equation error for a class of systems modeled by input/output differential operator equations has the potential to be integrated exactly, given the input/output data on a finite time interval, thereby opening up the possibility of using an explicit least squares estimation technique for system parameter identification. The paper delineates the class of models for which this is possible and shows how the explicit least squares cost function can be obtained in a way that obviates dealing with unknown initial and boundary conditions. The approach is illustrated by two examples: a second order chemical kinetics model and a third order system of Lorenz equations.

Global Asymptotic Behavior of Iterative Implicit Schemes

NASA Technical Reports Server (NTRS)

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

1994-01-01

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

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

NASA Astrophysics Data System (ADS)

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-03-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model.

Efficient Translation of LTL Formulae into Buchi Automata

NASA Technical Reports Server (NTRS)

Giannakopoulou, Dimitra; Lerda, Flavio

2001-01-01

Model checking is a fully automated technique for checking that a system satisfies a set of required properties. With explicit-state model checkers, properties are typically defined in linear-time temporal logic (LTL), and are translated into B chi automata in order to be checked. This report presents how we have combined and improved existing techniques to obtain an efficient LTL to B chi automata translator. In particular, we optimize the core of existing tableau-based approaches to generate significantly smaller automata. Our approach has been implemented and is being released as part of the Java PathFinder software (JPF), an explicit state model checker under development at the NASA Ames Research Center.

The Darboux transformation of the derivative nonlinear Schrödinger equation

NASA Astrophysics Data System (ADS)

Xu, Shuwei; He, Jingsong; Wang, Lihong

2011-07-01

The n-fold Darboux transformation (DT) is a 2 × 2 matrix for the Kaup-Newell (KN) system. In this paper, each element of this matrix is expressed by a ratio of the (n + 1) × (n + 1) determinant and n × n determinant of eigenfunctions. Using these formulae, the expressions of the q[n] and r[n] in the KN system are generated by the n-fold DT. Further, under the reduction condition, the rogue wave, rational traveling solution, dark soliton, bright soliton, breather solution and periodic solution of the derivative nonlinear Schrödinger equation are given explicitly by different seed solutions. In particular, the rogue wave and rational traveling solution are two kinds of new solutions. The complete classification of these solutions generated by one-fold DT is given.

Periodic and rational solutions of the reduced Maxwell-Bloch equations

NASA Astrophysics Data System (ADS)

Wei, Jiao; Wang, Xin; Geng, Xianguo

2018-06-01

We investigate the reduced Maxwell-Bloch (RMB) equations which describe the propagation of short optical pulses in dielectric materials with resonant non-degenerate transitions. The general Nth-order periodic solutions are provided by means of the Darboux transformation. The Nth-order degenerate periodic and Nth-order rational solutions containing several free parameters with compact determinant representations are derived from two different limiting cases of the obtained general periodic solutions, respectively. Explicit expressions of these solutions from first to second order are presented. Typical nonlinear wave patterns for the four components of the RMB equations such as single-peak, double-peak-double-dip, double-peak and single-dip structures in the second-order rational solutions are shown. This kind of the rational solutions correspond to rogue waves in the reduced Maxwell-Bloch equations.

Opening-mode cracking in asphalt pavements : crack initiation and saturation.

DOT National Transportation Integrated Search

2009-12-01

This paper investigates the crack initiation and saturation for opening-mode cracking. Using elastic governing equations : and a weak form stress boundary condition, we derive an explicit solution of elastic fields in the surface course and : obtain ...

The reorganization energy of electron transfer in nonpolar solvents: Molecular level treatment of the solvent

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

Leontyev, I.V.; Tachiya, M.

The intermolecular electron transfer in a solute pair consisting of pyrene and dimethylaniline is investigated in a nonpolar solvent, n-hexane. The earlier elaborated approach [M. Tachiya, J. Phys Chem. 97, 5911 (1993)] is used; this method provides a physically relevant background for separating inertial and inertialess polarization responses for both nonpolarizable and polarizable molecular level simulations. The molecular-dynamics technique was implemented for obtaining the equilibrium ensemble of solvent configurations. The nonpolar solvent, n-hexane, was treated in terms of OPLS-AA parametrization. Solute Lennard-Jones parameters were taken from the same parametrization. Solute charge distributions of the initial and final states were determinedmore » using ab initio level [HF/6-31G(d,p)] quantum-chemical calculations. Configuration analysis was performed explicitly taking into account the anisotropic polarizability of n-hexane. It is shown that the Gaussian law well describes calculated distribution functions of the solvent coordinate, therefore, the rate constant of the ET reaction can be characterized by the reorganization energy. Evaluated values of the reorganization energies are in a range of 0.03-0.11 eV and significant contribution (more then 40% of magnitude) comes from anisotropic polarizability. Investigation of the reorganization energy {lambda} dependence on the solute pair separation distance d revealed unexpected behavior. The dependence has a very sharp peak at the distance d=7 A where solvent molecules are able to penetrate into the intermediate space between the solute pair. The reason for such behavior is clarified. This new effect has a purely molecular origin and cannot be described within conventional continuum solvent models.« less

Renormalization of the fragmentation equation: exact self-similar solutions and turbulent cascades.

PubMed

Saveliev, V L; Gorokhovski, M A

2012-12-01

Using an approach developed earlier for renormalization of the Boltzmann collision integral [Saveliev and Nanbu, Phys. Rev. E 65, 051205 (2002)], we derive an exact divergence form for the fragmentation operator. Then we reduce the fragmentation equation to the continuity equation in size space, with the flux given explicitly. This allows us to obtain self-similar solutions and to find the integral of motion for these solutions (we call it the bare flux). We show how these solutions can be applied as a description of cascade processes in three- and two-dimensional turbulence. We also suggested an empirical cascade model of impact fragmentation of brittle materials.

Deforming baryons into confining strings

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

Hartnoll, Sean A.; Portugues, Ruben

2004-09-15

We find explicit probe D3-brane solutions in the infrared of the Maldacena-Nunez background. The solutions describe deformed baryon vertices: q external quarks are separated in spacetime from the remaining N-q. As the separation is taken to infinity we recover known solutions describing infinite confining strings in N=1 gauge theory. We present results for the mass of finite confining strings as a function of length. We also find probe D2-brane solutions in a confining type IIA geometry, the reduction of a G{sub 2} holonomy M theory background. The relation between these deformed baryons and confining strings is not as straightforward.

Exact solution of some linear matrix equations using algebraic methods

NASA Technical Reports Server (NTRS)

Djaferis, T. E.; Mitter, S. K.

1977-01-01

A study is done of solution methods for Linear Matrix Equations including Lyapunov's equation, using methods of modern algebra. The emphasis is on the use of finite algebraic procedures which are easily implemented on a digital computer and which lead to an explicit solution to the problem. The action f sub BA is introduced a Basic Lemma is proven. The equation PA + BP = -C as well as the Lyapunov equation are analyzed. Algorithms are given for the solution of the Lyapunov and comment is given on its arithmetic complexity. The equation P - A'PA = Q is studied and numerical examples are given.

Analytical Approach to (2+1)-Dimensional Boussinesq Equation and (3+1)-Dimensional Kadomtsev-Petviashvili Equation

NASA Astrophysics Data System (ADS)

Sarıaydın, Selin; Yıldırım, Ahmet

2010-05-01

In this paper, we studied the solitary wave solutions of the (2+1)-dimensional Boussinesq equation utt -uxx-uyy-(u2)xx-uxxxx = 0 and the (3+1)-dimensional Kadomtsev-Petviashvili (KP) equation uxt -6ux 2 +6uuxx -uxxxx -uyy -uzz = 0. By using this method, an explicit numerical solution is calculated in the form of a convergent power series with easily computable components. To illustrate the application of this method numerical results are derived by using the calculated components of the homotopy perturbation series. The numerical solutions are compared with the known analytical solutions. Results derived from our method are shown graphically.

Time-Dependent Reversible-Irreversible Deformation Threshold Determined Explicitly by Experimental Technique

NASA Technical Reports Server (NTRS)

Castelli, Michael G.; Arnold, Steven M.

2000-01-01

Structural materials for the design of advanced aeropropulsion components are usually subject to loading under elevated temperatures, where a material's viscosity (resistance to flow) is greatly reduced in comparison to its viscosity under low-temperature conditions. As a result, the propensity for the material to exhibit time-dependent deformation is significantly enhanced, even when loading is limited to a quasi-linear stress-strain regime as an effort to avoid permanent (irreversible) nonlinear deformation. An understanding and assessment of such time-dependent effects in the context of combined reversible and irreversible deformation is critical to the development of constitutive models that can accurately predict the general hereditary behavior of material deformation. To this end, researchers at the NASA Glenn Research Center at Lewis Field developed a unique experimental technique that identifies the existence of and explicitly determines a threshold stress k, below which the time-dependent material deformation is wholly reversible, and above which irreversible deformation is incurred. This technique is unique in the sense that it allows, for the first time, an objective, explicit, experimental measurement of k. The underlying concept for the experiment is based on the assumption that the material s time-dependent reversible response is invariable, even in the presence of irreversible deformation.

Equivalence of quantum Boltzmann equation and Kubo formula for dc conductivity

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

Su, Z.B.; Chen, L.Y.

1990-02-01

This paper presents a derivation of the quantum Boltzmann equation for linear dc transport with a correction term to Mahan-Hansch's equations and derive a formal solution to it. Based on this formal solution, the authors find the electric conductivity can be expressed as the retarded current-current correlation. Therefore, the authors explicitly demonstrate the equivalence of the two most important theoretical methods: quantum Boltzmann equation and Kubo formula.

Mean-Variance Portfolio Selection for Defined-Contribution Pension Funds with Stochastic Salary

PubMed Central

Zhang, Chubing

2014-01-01

This paper focuses on a continuous-time dynamic mean-variance portfolio selection problem of defined-contribution pension funds with stochastic salary, whose risk comes from both financial market and nonfinancial market. By constructing a special Riccati equation as a continuous (actually a viscosity) solution to the HJB equation, we obtain an explicit closed form solution for the optimal investment portfolio as well as the efficient frontier. PMID:24782667

Pressure-coupled combustion response model for solid propellants based on Zeldovich-Novozhilov approach

NASA Technical Reports Server (NTRS)

Harstad, K. G.; Strand, L. D.

1987-01-01

An exact analytical solution is given to the problem of long-time propellant thermal response to a specified pressure oscillation. Coupling to the gas phase is made using the quasisteady Zeldovich-Novozhilov approximation. Explicit linear and lowest order (quadratic) nonlinear expressions for propellant response are obtained from the implicit nonlinear solutions. Using these expressions, response curves are presented for an ammonium perchlorate composite propellant and HMX monopropellant.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

NASA Astrophysics Data System (ADS)

Mrugalla, Florian; Kast, Stefan M.

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory.

PubMed

Mrugalla, Florian; Kast, Stefan M

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

High-speed GPU-based finite element simulations for NDT

NASA Astrophysics Data System (ADS)

Huthwaite, P.; Shi, F.; Van Pamel, A.; Lowe, M. J. S.

2015-03-01

The finite element method solved with explicit time increments is a general approach which can be applied to many ultrasound problems. It is widely used as a powerful tool within NDE for developing and testing inspection techniques, and can also be used in inversion processes. However, the solution technique is computationally intensive, requiring many calculations to be performed for each simulation, so traditionally speed has been an issue. For maximum speed, an implementation of the method, called Pogo [Huthwaite, J. Comp. Phys. 2014, doi: 10.1016/j.jcp.2013.10.017], has been developed to run on graphics cards, exploiting the highly parallelisable nature of the algorithm. Pogo typically demonstrates speed improvements of 60-90x over commercial CPU alternatives. Pogo is applied to three NDE examples, where the speed improvements are important: guided wave tomography, where a full 3D simulation must be run for each source transducer and every different defect size; scattering from rough cracks, where many simulations need to be run to build up a statistical model of the behaviour; and ultrasound propagation within coarse-grained materials where the mesh must be highly refined and many different cases run.

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.

Automatic weight determination in nonlinear model predictive control of wind turbines using swarm optimization technique

NASA Astrophysics Data System (ADS)

Tofighi, Elham; Mahdizadeh, Amin

2016-09-01

This paper addresses the problem of automatic tuning of weighting coefficients for the nonlinear model predictive control (NMPC) of wind turbines. The choice of weighting coefficients in NMPC is critical due to their explicit impact on efficiency of the wind turbine control. Classically, these weights are selected based on intuitive understanding of the system dynamics and control objectives. The empirical methods, however, may not yield optimal solutions especially when the number of parameters to be tuned and the nonlinearity of the system increase. In this paper, the problem of determining weighting coefficients for the cost function of the NMPC controller is formulated as a two-level optimization process in which the upper- level PSO-based optimization computes the weighting coefficients for the lower-level NMPC controller which generates control signals for the wind turbine. The proposed method is implemented to tune the weighting coefficients of a NMPC controller which drives the NREL 5-MW wind turbine. The results are compared with similar simulations for a manually tuned NMPC controller. Comparison verify the improved performance of the controller for weights computed with the PSO-based technique.

Realising the knowledge spiral in healthcare: the role of data mining and knowledge management.

PubMed

Wickramasinghe, Nilmini; Bali, Rajeev K; Gibbons, M Chris; Schaffer, Jonathan

2008-01-01

Knowledge Management (KM) is an emerging business approach aimed at solving current problems such as competitiveness and the need to innovate which are faced by businesses today. The premise for the need for KM is based on a paradigm shift in the business environment where knowledge is central to organizational performance . Organizations trying to embrace KM have many tools, techniques and strategies at their disposal. A vital technique in KM is data mining which enables critical knowledge to be gained from the analysis of large amounts of data and information. The healthcare industry is a very information rich industry. The collecting of data and information permeate most, if not all areas of this industry; however, the healthcare industry has yet to fully embrace KM, let alone the new evolving techniques of data mining. In this paper, we demonstrate the ubiquitous benefits of data mining and KM to healthcare by highlighting their potential to enable and facilitate superior clinical practice and administrative management to ensue. Specifically, we show how data mining can realize the knowledge spiral by effecting the four key transformations identified by Nonaka of turning: (1) existing explicit knowledge to new explicit knowledge, (2) existing explicit knowledge to new tacit knowledge, (3) existing tacit knowledge to new explicit knowledge and (4) existing tacit knowledge to new tacit knowledge. This is done through the establishment of theoretical models that respectively identify the function of the knowledge spiral and the powers of data mining, both exploratory and predictive, in the knowledge discovery process. Our models are then applied to a healthcare data set to demonstrate the potential of this approach as well as the implications of such an approach to the clinical and administrative aspects of healthcare. Further, we demonstrate how these techniques can facilitate hospitals to address the six healthcare quality dimensions identified by the Committee for Quality Healthcare.

INVASIVE SPECIES: PREDICTING GEOGRAPHIC DISTRIBUTIONS USING ECOLOGICAL NICHE MODELING

EPA Science Inventory

Present approaches to species invasions are reactive in nature. This scenario results in management that perpetually lags behind the most recent invasion and makes control much more difficult. In contrast, spatially explicit ecological niche modeling provides an effective solut...

Estimating the Earthquake Source Time Function by Markov Chain Monte Carlo Sampling

NASA Astrophysics Data System (ADS)

Dȩbski, Wojciech

2008-07-01

Many aspects of earthquake source dynamics like dynamic stress drop, rupture velocity and directivity, etc. are currently inferred from the source time functions obtained by a deconvolution of the propagation and recording effects from seismograms. The question of the accuracy of obtained results remains open. In this paper we address this issue by considering two aspects of the source time function deconvolution. First, we propose a new pseudo-spectral parameterization of the sought function which explicitly takes into account the physical constraints imposed on the sought functions. Such parameterization automatically excludes non-physical solutions and so improves the stability and uniqueness of the deconvolution. Secondly, we demonstrate that the Bayesian approach to the inverse problem at hand, combined with an efficient Markov Chain Monte Carlo sampling technique, is a method which allows efficient estimation of the source time function uncertainties. The key point of the approach is the description of the solution of the inverse problem by the a posteriori probability density function constructed according to the Bayesian (probabilistic) theory. Next, the Markov Chain Monte Carlo sampling technique is used to sample this function so the statistical estimator of a posteriori errors can be easily obtained with minimal additional computational effort with respect to modern inversion (optimization) algorithms. The methodological considerations are illustrated by a case study of the mining-induced seismic event of the magnitude M L ≈3.1 that occurred at Rudna (Poland) copper mine. The seismic P-wave records were inverted for the source time functions, using the proposed algorithm and the empirical Green function technique to approximate Green functions. The obtained solutions seem to suggest some complexity of the rupture process with double pulses of energy release. However, the error analysis shows that the hypothesis of source complexity is not justified at the 95% confidence level. On the basis of the analyzed event we also show that the separation of the source inversion into two steps introduces limitations on the completeness of the a posteriori error analysis.

Adaptive implicit-explicit and parallel element-by-element iteration schemes

NASA Technical Reports Server (NTRS)

Tezduyar, T. E.; Liou, J.; Nguyen, T.; Poole, S.

1989-01-01

Adaptive implicit-explicit (AIE) and grouped element-by-element (GEBE) iteration schemes are presented for the finite element solution of large-scale problems in computational mechanics and physics. The AIE approach is based on the dynamic arrangement of the elements into differently treated groups. The GEBE procedure, which is a way of rewriting the EBE formulation to make its parallel processing potential and implementation more clear, is based on the static arrangement of the elements into groups with no inter-element coupling within each group. Various numerical tests performed demonstrate the savings in the CPU time and memory.

High-Order Space-Time Methods for Conservation Laws

NASA Technical Reports Server (NTRS)

Huynh, H. T.

2013-01-01

Current high-order methods such as discontinuous Galerkin and/or flux reconstruction can provide effective discretization for the spatial derivatives. Together with a time discretization, such methods result in either too small a time step size in the case of an explicit scheme or a very large system in the case of an implicit one. To tackle these problems, two new high-order space-time schemes for conservation laws are introduced: the first is explicit and the second, implicit. The explicit method here, also called the moment scheme, achieves a Courant-Friedrichs-Lewy (CFL) condition of 1 for the case of one-spatial dimension regardless of the degree of the polynomial approximation. (For standard explicit methods, if the spatial approximation is of degree p, then the time step sizes are typically proportional to 1/p(exp 2)). Fourier analyses for the one and two-dimensional cases are carried out. The property of super accuracy (or super convergence) is discussed. The implicit method is a simplified but optimal version of the discontinuous Galerkin scheme applied to time. It reduces to a collocation implicit Runge-Kutta (RK) method for ordinary differential equations (ODE) called Radau IIA. The explicit and implicit schemes are closely related since they employ the same intermediate time levels, and the former can serve as a key building block in an iterative procedure for the latter. A limiting technique for the piecewise linear scheme is also discussed. The technique can suppress oscillations near a discontinuity while preserving accuracy near extrema. Preliminary numerical results are shown

Assessing Genetic Structure in Common but Ecologically Distinct Carnivores: The Stone Marten and Red Fox.

PubMed

Basto, Mafalda P; Santos-Reis, Margarida; Simões, Luciana; Grilo, Clara; Cardoso, Luís; Cortes, Helder; Bruford, Michael W; Fernandes, Carlos

2016-01-01

The identification of populations and spatial genetic patterns is important for ecological and conservation research, and spatially explicit individual-based methods have been recognised as powerful tools in this context. Mammalian carnivores are intrinsically vulnerable to habitat fragmentation but not much is known about the genetic consequences of fragmentation in common species. Stone martens (Martes foina) and red foxes (Vulpes vulpes) share a widespread Palearctic distribution and are considered habitat generalists, but in the Iberian Peninsula stone martens tend to occur in higher quality habitats. We compared their genetic structure in Portugal to see if they are consistent with their differences in ecological plasticity, and also to illustrate an approach to explicitly delineate the spatial boundaries of consistently identified genetic units. We analysed microsatellite data using spatial Bayesian clustering methods (implemented in the software BAPS, GENELAND and TESS), a progressive partitioning approach and a multivariate technique (Spatial Principal Components Analysis-sPCA). Three consensus Bayesian clusters were identified for the stone marten. No consensus was achieved for the red fox, but one cluster was the most probable clustering solution. Progressive partitioning and sPCA suggested additional clusters in the stone marten but they were not consistent among methods and were geographically incoherent. The contrasting results between the two species are consistent with the literature reporting stricter ecological requirements of the stone marten in the Iberian Peninsula. The observed genetic structure in the stone marten may have been influenced by landscape features, particularly rivers, and fragmentation. We suggest that an approach based on a consensus clustering solution of multiple different algorithms may provide an objective and effective means to delineate potential boundaries of inferred subpopulations. sPCA and progressive partitioning offer further verification of possible population structure and may be useful for revealing cryptic spatial genetic patterns worth further investigation.

Assessing Genetic Structure in Common but Ecologically Distinct Carnivores: The Stone Marten and Red Fox

PubMed Central

Basto, Mafalda P.; Santos-Reis, Margarida; Simões, Luciana; Grilo, Clara; Cardoso, Luís; Cortes, Helder; Bruford, Michael W.; Fernandes, Carlos

2016-01-01

The identification of populations and spatial genetic patterns is important for ecological and conservation research, and spatially explicit individual-based methods have been recognised as powerful tools in this context. Mammalian carnivores are intrinsically vulnerable to habitat fragmentation but not much is known about the genetic consequences of fragmentation in common species. Stone martens (Martes foina) and red foxes (Vulpes vulpes) share a widespread Palearctic distribution and are considered habitat generalists, but in the Iberian Peninsula stone martens tend to occur in higher quality habitats. We compared their genetic structure in Portugal to see if they are consistent with their differences in ecological plasticity, and also to illustrate an approach to explicitly delineate the spatial boundaries of consistently identified genetic units. We analysed microsatellite data using spatial Bayesian clustering methods (implemented in the software BAPS, GENELAND and TESS), a progressive partitioning approach and a multivariate technique (Spatial Principal Components Analysis-sPCA). Three consensus Bayesian clusters were identified for the stone marten. No consensus was achieved for the red fox, but one cluster was the most probable clustering solution. Progressive partitioning and sPCA suggested additional clusters in the stone marten but they were not consistent among methods and were geographically incoherent. The contrasting results between the two species are consistent with the literature reporting stricter ecological requirements of the stone marten in the Iberian Peninsula. The observed genetic structure in the stone marten may have been influenced by landscape features, particularly rivers, and fragmentation. We suggest that an approach based on a consensus clustering solution of multiple different algorithms may provide an objective and effective means to delineate potential boundaries of inferred subpopulations. sPCA and progressive partitioning offer further verification of possible population structure and may be useful for revealing cryptic spatial genetic patterns worth further investigation. PMID:26727497

The Osher scheme for non-equilibrium reacting flows

NASA Technical Reports Server (NTRS)

Suresh, Ambady; Liou, Meng-Sing

1992-01-01

An extension of the Osher upwind scheme to nonequilibrium reacting flows is presented. Owing to the presence of source terms, the Riemann problem is no longer self-similar and therefore its approximate solution becomes tedious. With simplicity in mind, a linearized approach which avoids an iterative solution is used to define the intermediate states and sonic points. The source terms are treated explicitly. Numerical computations are presented to demonstrate the feasibility, efficiency and accuracy of the proposed method. The test problems include a ZND (Zeldovich-Neumann-Doring) detonation problem for which spurious numerical solutions which propagate at mesh speed have been observed on coarse grids. With the present method, a change of limiter causes the solution to change from the physically correct CJ detonation solution to the spurious weak detonation solution.

Asymptotic solutions for flow in microchannels with ridged walls and arbitrary meniscus protrusion

NASA Astrophysics Data System (ADS)

Kirk, Toby

2017-11-01

Flow over structured surfaces exhibiting apparent slip, such as parallel ridges, have received much attention experimentally and numerically, but analytical and asymptotic solutions that account for the microstructure have so far been limited to unbounded geometries such as shear-driven flows. Analysis for channel flows has been limited to (close to) flat interfaces spanning the grooves between ridges, but in applications the interfaces (menisci) can highly protrude and have a significant impact on the apparent slip. In this presentation, we consider pressure-driven flow through a microchannel with longitudinal ridges patterning one or both walls. With no restriction on the meniscus protrusion, we develop explicit formulae for the slip length using a formal matched asymptotic expansion. Assuming the ratio of channel height to ridge period is large, the periodicity is confined to an inner layer close to the ridges, and the expansion is found to all algebraic orders. As a result, the error is exponentially small and, under a further ``diluteness'' assumption, the explicit formulae are compared to finite element solutions. They are found to have a very wide range of validity in channel height (even when the menisci can touch the opposing wall) and so are useful for practitioners.

GroPBS: Fast Solver for Implicit Electrostatics of Biomolecules

PubMed Central

Bertelshofer, Franziska; Sun, Liping; Greiner, Günther; Böckmann, Rainer A.

2015-01-01

Knowledge about the electrostatic potential on the surface of biomolecules or biomembranes under physiological conditions is an important step in the attempt to characterize the physico-chemical properties of these molecules and, in particular, also their interactions with each other. Additionally, knowledge about solution electrostatics may also guide the design of molecules with specified properties. However, explicit water models come at a high computational cost, rendering them unsuitable for large design studies or for docking purposes. Implicit models with the water phase treated as a continuum require the numerical solution of the Poisson–Boltzmann equation (PBE). Here, we present a new flexible program for the numerical solution of the PBE, allowing for different geometries, and the explicit and implicit inclusion of membranes. It involves a discretization of space and the computation of the molecular surface. The PBE is solved using finite differences, the resulting set of equations is solved using a Gauss–Seidel method. It is shown for the example of the sucrose transporter ScrY that the implicit inclusion of a surrounding membrane has a strong effect also on the electrostatics within the pore region and, thus, needs to be carefully considered, e.g., in design studies on membrane proteins. PMID:26636074

Molecular simulations of self-assembly processes of amphiphiles in dilute solutions: the challenge for quantitative modelling

NASA Astrophysics Data System (ADS)

Jusufi, Arben

2013-11-01

We report on two recent developments in molecular simulations of self-assembly processes of amphiphilic solutions. We focus on the determination of micelle formation of ionic surfactants which exhibit the archetype of self-assembling compounds in solution. The first approach is centred on the challenge in predicting micellisation properties through explicit solvent molecular dynamics simulations. Even with a coarse-grained (CG) approach and the use of highly optimised software packages run on graphics processing unit hardware, it remains in many cases computationally infeasible to directly extract the critical micelle concentration (cmc). However, combined with a recently presented theoretical mean-field model this task becomes resolved. An alternative approach to study self-assembly is through implicit solvent modelling of the surfactants. Here we review some latest results and present new ones regarding capabilities of such a modelling approach in determining the cmc, and the aggregate structures in the dilute regime, that is currently not accessible through explicit solvent simulations, neither through atomistic nor through CG approaches. A special focus is put on surfactant concentration effects and surfactant correlations quantified by scattering intensities that are compared to recently published small-angle X-ray scattering data.

The Fundamental Solution of the Linearized Navier Stokes Equations for Spinning Bodies in Three Spatial Dimensions Time Dependent Case

NASA Astrophysics Data System (ADS)

Thomann, Enrique A.; Guenther, Ronald B.

2006-02-01

Explicit formulae for the fundamental solution of the linearized time dependent Navier Stokes equations in three spatial dimensions are obtained. The linear equations considered in this paper include those used to model rigid bodies that are translating and rotating at a constant velocity. Estimates extending those obtained by Solonnikov in [23] for the fundamental solution of the time dependent Stokes equations, corresponding to zero translational and angular velocity, are established. Existence and uniqueness of solutions of these linearized problems is obtained for a class of functions that includes the classical Lebesgue spaces L p (R 3), 1 < p < ∞. Finally, the asymptotic behavior and semigroup properties of the fundamental solution are established.

Classes of exact Einstein Maxwell solutions

NASA Astrophysics Data System (ADS)

Komathiraj, K.; Maharaj, S. D.

2007-12-01

We find new classes of exact solutions to the Einstein Maxwell system of equations for a charged sphere with a particular choice of the electric field intensity and one of the gravitational potentials. The condition of pressure isotropy is reduced to a linear, second order differential equation which can be solved in general. Consequently we can find exact solutions to the Einstein Maxwell field equations corresponding to a static spherically symmetric gravitational potential in terms of hypergeometric functions. It is possible to find exact solutions which can be written explicitly in terms of elementary functions, namely polynomials and product of polynomials and algebraic functions. Uncharged solutions are regainable with our choice of electric field intensity; in particular we generate the Einstein universe for particular parameter values.

A gauged finite-element potential formulation for accurate inductive and galvanic modelling of 3-D electromagnetic problems

NASA Astrophysics Data System (ADS)

Ansari, S. M.; Farquharson, C. G.; MacLachlan, S. P.

2017-07-01

In this paper, a new finite-element solution to the potential formulation of the geophysical electromagnetic (EM) problem that explicitly implements the Coulomb gauge, and that accurately computes the potentials and hence inductive and galvanic components, is proposed. The modelling scheme is based on using unstructured tetrahedral meshes for domain subdivision, which enables both realistic Earth models of complex geometries to be considered and efficient spatially variable refinement of the mesh to be done. For the finite-element discretization edge and nodal elements are used for approximating the vector and scalar potentials respectively. The issue of non-unique, incorrect potentials from the numerical solution of the usual incomplete-gauged potential system is demonstrated for a benchmark model from the literature that uses an electric-type EM source, through investigating the interface continuity conditions for both the normal and tangential components of the potential vectors, and by showing inconsistent results obtained from iterative and direct linear equation solvers. By explicitly introducing the Coulomb gauge condition as an extra equation, and by augmenting the Helmholtz equation with the gradient of a Lagrange multiplier, an explicitly gauged system for the potential formulation is formed. The solution to the discretized form of this system is validated for the above-mentioned example and for another classic example that uses a magnetic EM source. In order to stabilize the iterative solution of the gauged system, a block diagonal pre-conditioning scheme that is based upon the Schur complement of the potential system is used. For all examples, both the iterative and direct solvers produce the same responses for the potentials, demonstrating the uniqueness of the numerical solution for the potentials and fixing the problems with the interface conditions between cells observed for the incomplete-gauged system. These solutions of the gauged system also produce the physically anticipated behaviours for the inductive and galvanic components of the electric field. For a realistic geophysical scenario, the gauged scheme is also used to synthesize the magnetic field response of a model of the Ovoid ore deposit at Voisey's Bay, Labrador, Canada. The results are in good agreement with the helicopter-borne EM data from the real survey, and the inductive and galvanic parts of the current density show expected behaviours.

Consider the source: persuasion of implicit evaluations is moderated by source credibility.

PubMed

Smith, Colin Tucker; De Houwer, Jan; Nosek, Brian A

2013-02-01

The long history of persuasion research shows how to change explicit, self-reported evaluations through direct appeals. At the same time, research on how to change implicit evaluations has focused almost entirely on techniques of retraining existing evaluations or manipulating contexts. In five studies, we examined whether direct appeals can change implicit evaluations in the same way as they do explicit evaluations. In five studies, both explicit and implicit evaluations showed greater evidence of persuasion following information presented by a highly credible source than a source low in credibility. Whereas cognitive load did not alter the effect of source credibility on explicit evaluations, source credibility had an effect on the persuasion of implicit evaluations only when participants were encouraged and able to consider information about the source. Our findings reveal the relevance of persuasion research for changing implicit evaluations and provide new ideas about the processes underlying both types of evaluation.

Modular operads and the quantum open-closed homotopy algebra

NASA Astrophysics Data System (ADS)

Doubek, Martin; Jurčo, Branislav; Münster, Korbinian

2015-12-01

We verify that certain algebras appearing in string field theory are algebras over Feynman transform of modular operads which we describe explicitly. Equivalent description in terms of solutions of generalized BV master equations are explained from the operadic point of view.

On the performance of explicit and implicit algorithms for transient thermal analysis

NASA Astrophysics Data System (ADS)

Adelman, H. M.; Haftka, R. T.

1980-09-01

The status of an effort to increase the efficiency of calculating transient temperature fields in complex aerospace vehicle structures is described. The advantages and disadvantages of explicit and implicit algorithms are discussed. A promising set of implicit algorithms, known as the GEAR package is described. Four test problems, used for evaluating and comparing various algorithms, have been selected and finite element models of the configurations are discribed. These problems include a space shuttle frame component, an insulated cylinder, a metallic panel for a thermal protection system and a model of the space shuttle orbiter wing. Calculations were carried out using the SPAR finite element program, the MITAS lumped parameter program and a special purpose finite element program incorporating the GEAR algorithms. Results generally indicate a preference for implicit over explicit algorithms for solution of transient structural heat transfer problems when the governing equations are stiff. Careful attention to modeling detail such as avoiding thin or short high-conducting elements can sometimes reduce the stiffness to the extent that explicit methods become advantageous.

Exact solution of some linear matrix equations using algebraic methods

NASA Technical Reports Server (NTRS)

Djaferis, T. E.; Mitter, S. K.

1979-01-01

Algebraic methods are used to construct the exact solution P of the linear matrix equation PA + BP = - C, where A, B, and C are matrices with real entries. The emphasis of this equation is on the use of finite algebraic procedures which are easily implemented on a digital computer and which lead to an explicit solution to the problem. The paper is divided into six sections which include the proof of the basic lemma, the Liapunov equation, and the computer implementation for the rational, integer and modular algorithms. Two numerical examples are given and the entire calculation process is depicted.

Direct Coupling Method for Time-Accurate Solution of Incompressible Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Soh, Woo Y.

1992-01-01

A noniterative finite difference numerical method is presented for the solution of the incompressible Navier-Stokes equations with second order accuracy in time and space. Explicit treatment of convection and diffusion terms and implicit treatment of the pressure gradient give a single pressure Poisson equation when the discretized momentum and continuity equations are combined. A pressure boundary condition is not needed on solid boundaries in the staggered mesh system. The solution of the pressure Poisson equation is obtained directly by Gaussian elimination. This method is tested on flow problems in a driven cavity and a curved duct.

A single network adaptive critic (SNAC) architecture for optimal control synthesis for a class of nonlinear systems.

PubMed

Padhi, Radhakant; Unnikrishnan, Nishant; Wang, Xiaohua; Balakrishnan, S N

2006-12-01

Even though dynamic programming offers an optimal control solution in a state feedback form, the method is overwhelmed by computational and storage requirements. Approximate dynamic programming implemented with an Adaptive Critic (AC) neural network structure has evolved as a powerful alternative technique that obviates the need for excessive computations and storage requirements in solving optimal control problems. In this paper, an improvement to the AC architecture, called the "Single Network Adaptive Critic (SNAC)" is presented. This approach is applicable to a wide class of nonlinear systems where the optimal control (stationary) equation can be explicitly expressed in terms of the state and costate variables. The selection of this terminology is guided by the fact that it eliminates the use of one neural network (namely the action network) that is part of a typical dual network AC setup. As a consequence, the SNAC architecture offers three potential advantages: a simpler architecture, lesser computational load and elimination of the approximation error associated with the eliminated network. In order to demonstrate these benefits and the control synthesis technique using SNAC, two problems have been solved with the AC and SNAC approaches and their computational performances are compared. One of these problems is a real-life Micro-Electro-Mechanical-system (MEMS) problem, which demonstrates that the SNAC technique is applicable to complex engineering systems.

Solvent Reaction Field Potential inside an Uncharged Globular Protein: A Bridge between Implicit and Explicit Solvent Models?

PubMed Central

Baker, Nathan A.; McCammon, J. Andrew

2008-01-01

The solvent reaction field potential of an uncharged protein immersed in Simple Point Charge/Extended (SPC/E) explicit solvent was computed over a series of molecular dynamics trajectories, intotal 1560 ns of simulation time. A finite, positive potential of 13 to 24 kbTec−1 (where T = 300K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0 Å from the solute surface, on average 0.008 ec/Å3, which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impact of these findings on implicit solvent models was assessed by running similar explicit-solvent simulations on the fully charged protein system. When the energy due to the solvent reaction field in the uncharged system is accounted for, correlation between per-atom electrostatic energies for the explicit solvent model and a simple implicit (Poisson) calculation is 0.97, and correlation between per-atom energies for the explicit solvent model and a previously published, optimized Poisson model is 0.99. PMID:17949217

Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?

NASA Astrophysics Data System (ADS)

Cerutti, David S.; Baker, Nathan A.; McCammon, J. Andrew

2007-10-01

The solvent reaction field potential of an uncharged protein immersed in simple point charge/extended explicit solvent was computed over a series of molecular dynamics trajectories, in total 1560ns of simulation time. A finite, positive potential of 13-24 kbTec-1 (where T =300K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0Å from the solute surface, on average 0.008ec/Å3, which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impact of these findings on implicit solvent models was assessed by running similar explicit solvent simulations on the fully charged protein system. When the energy due to the solvent reaction field in the uncharged system is accounted for, correlation between per-atom electrostatic energies for the explicit solvent model and a simple implicit (Poisson) calculation is 0.97, and correlation between per-atom energies for the explicit solvent model and a previously published, optimized Poisson model is 0.99.

Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.

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

Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

2009-05-01

Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, bothmore » COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.« less

Spectral resolution of SU(3)-invariant solutions of the Yang-Baxter equation

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

Alishauskas, S.I.; Kulish, P.P.

1986-11-20

The spectral resolution of invariant R-matrices is computed on the basis of solution of the defining equation. Multiple representations in the Clebsch-Gordon series are considered by means of the classifying operator A: a linear combination of known operators of third and fourth degrees in the group generators. The matrix elements of A in a nonorthonormal basis are found. Explicit expressions are presented for the spectral resolutions for a number of representations.

Spectral resolution of SU(3)-invariant solutions of the Yang-Baxter equation

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

Alishavskas, S.I.; Kulish, P.P.

1986-11-01

The spectral resolution of invariant R-matrices is computed on the basis of solution of the defining equation. Multiple representations in the Clebsch-Gordon series are considered by means of the classifying operator A: a linear combination of known operators of third and fourth degrees in the group generators. The matrix elements of A in a nonorthonormal basis are found. Explicit expressions are presented for the spectral resolutions for a number of representations.

An exact solution to the relativistic equation of motion of a charged particle driven by a linearly polarized electromagnetic wave

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1988-01-01

An exact analytic solution is found for a basic electromagnetic wave-charged particle interaction by solving the nonlinear equations of motion. The particle position, velocity, and corresponding time are found to be explicit functions of the total phase of the wave. Particle position and velocity are thus implicit functions of time. Applications include describing the motion of a free electron driven by an intense laser beam..

Exact Solution of the Markov Propagator for the Voter Model on the Complete Graph

DTIC Science & Technology

2014-07-01

distribution of the random walk. This process can also be applied to other models, incomplete graphs, or to multiple dimensions. An advantage of this...since any multiple of an eigenvector remains an eigenvector. Without any loss, let bk = 1. Now we can ascertain the explicit solution for bj when k < j...this bound is valid for all initial probability distributions. However, without detailed information about the eigenvectors, we cannot extract more

Multiresolution and Explicit Methods for Vector Field Analysis and Visualization

NASA Technical Reports Server (NTRS)

1996-01-01

We first report on our current progress in the area of explicit methods for tangent curve computation. The basic idea of this method is to decompose the domain into a collection of triangles (or tetrahedra) and assume linear variation of the vector field over each cell. With this assumption, the equations which define a tangent curve become a system of linear, constant coefficient ODE's which can be solved explicitly. There are five different representation of the solution depending on the eigenvalues of the Jacobian. The analysis of these five cases is somewhat similar to the phase plane analysis often associate with critical point classification within the context of topological methods, but it is not exactly the same. There are some critical differences. Moving from one cell to the next as a tangent curve is tracked, requires the computation of the exit point which is an intersection of the solution of the constant coefficient ODE and the edge of a triangle. There are two possible approaches to this root computation problem. We can express the tangent curve into parametric form and substitute into an implicit form for the edge or we can express the edge in parametric form and substitute in an implicit form of the tangent curve. Normally the solution of a system of ODE's is given in parametric form and so the first approach is the most accessible and straightforward. The second approach requires the 'implicitization' of these parametric curves. The implicitization of parametric curves can often be rather difficult, but in this case we have been successful and have been able to develop algorithms and subsequent computer programs for both approaches. We will give these details along with some comparisons in a forthcoming research paper on this topic.

Explicit blow-up solutions to the Schroedinger maps from R{sup 2} to the hyperbolic 2-space H{sup 2}

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

Ding Qing

2009-10-15

In this article, we prove that the equation of the Schroedinger maps from R{sup 2} to the hyperbolic 2-space H{sup 2} is SU(1,1)-gauge equivalent to the following 1+2 dimensional nonlinear Schroedinger-type system of three unknown complex functions p, q, r, and a real function u: iq{sub t}+q{sub zz}-2uq+2(pq){sub z}-2pq{sub z}-4|p|{sup 2}q=0, ir{sub t}-r{sub zz}+2ur+2(pr){sub z}-2pr{sub z}+4|p|{sup 2}r=0, ip{sub t}+(qr){sub z}-u{sub z}=0, p{sub z}+p{sub z}=-|q|{sup 2}+|r|{sup 2}, -r{sub z}+q{sub z}=-2(pr+pq), where z is a complex coordinate of the plane R{sup 2} and z is the complex conjugate of z. Although this nonlinear Schroedinger-type system looks complicated, it admits a class ofmore » explicit blow-up smooth solutions: p=0, q=(e{sup i(bzz/2(a+bt))}/a+bt){alpha}z, r=e{sup -i(bzz/2(a+bt))}/(a+bt){alpha}z, u=2{alpha}{sup 2}zz/(a+bt){sup 2}, where a and b are real numbers with ab<0 and {alpha} satisfies {alpha}{sup 2}=b{sup 2}/16. From these facts, we explicitly construct smooth solutions to the Schroedinger maps from R{sup 2} to the hyperbolic 2-space H{sup 2} by using the gauge transformations such that the absolute values of their gradients blow up in finite time. This reveals some blow-up phenomenon of Schroedinger maps.« less

SoftWAXS: a computational tool for modeling wide-angle X-ray solution scattering from biomolecules.

PubMed

Bardhan, Jaydeep; Park, Sanghyun; Makowski, Lee

2009-10-01

This paper describes a computational approach to estimating wide-angle X-ray solution scattering (WAXS) from proteins, which has been implemented in a computer program called SoftWAXS. The accuracy and efficiency of SoftWAXS are analyzed for analytically solvable model problems as well as for proteins. Key features of the approach include a numerical procedure for performing the required spherical averaging and explicit representation of the solute-solvent boundary and the surface of the hydration layer. These features allow the Fourier transform of the excluded volume and hydration layer to be computed directly and with high accuracy. This approach will allow future investigation of different treatments of the electron density in the hydration shell. Numerical results illustrate the differences between this approach to modeling the excluded volume and a widely used model that treats the excluded-volume function as a sum of Gaussians representing the individual atomic excluded volumes. Comparison of the results obtained here with those from explicit-solvent molecular dynamics clarifies shortcomings inherent to the representation of solvent as a time-averaged electron-density profile. In addition, an assessment is made of how the calculated scattering patterns depend on input parameters such as the solute-atom radii, the width of the hydration shell and the hydration-layer contrast. These results suggest that obtaining predictive calculations of high-resolution WAXS patterns may require sophisticated treatments of solvent.

A family of four stages embedded explicit six-step methods with eliminated phase-lag and its derivatives for the numerical solution of the second order problems

NASA Astrophysics Data System (ADS)

Simos, T. E.

2017-11-01

A family of four stages high algebraic order embedded explicit six-step methods, for the numerical solution of second order initial or boundary-value problems with periodical and/or oscillating solutions, are studied in this paper. The free parameters of the new proposed methods are calculated solving the linear system of equations which is produced by requesting the vanishing of the phase-lag of the methods and the vanishing of the phase-lag's derivatives of the schemes. For the new obtained methods we investigate: • Its local truncation error (LTE) of the methods.• The asymptotic form of the LTE obtained using as model problem the radial Schrödinger equation.• The comparison of the asymptotic forms of LTEs for several methods of the same family. This comparison leads to conclusions on the efficiency of each method of the family.• The stability and the interval of periodicity of the obtained methods of the new family of embedded finite difference pairs.• The applications of the new obtained family of embedded finite difference pairs to the numerical solution of several second order problems like the radial Schrödinger equation, astronomical problems etc. The above applications lead to conclusion on the efficiency of the methods of the new family of embedded finite difference pairs.

Stability analysis of Eulerian-Lagrangian methods for the one-dimensional shallow-water equations

USGS Publications Warehouse

Casulli, V.; Cheng, R.T.

1990-01-01

In this paper stability and error analyses are discussed for some finite difference methods when applied to the one-dimensional shallow-water equations. Two finite difference formulations, which are based on a combined Eulerian-Lagrangian approach, are discussed. In the first part of this paper the results of numerical analyses for an explicit Eulerian-Lagrangian method (ELM) have shown that the method is unconditionally stable. This method, which is a generalized fixed grid method of characteristics, covers the Courant-Isaacson-Rees method as a special case. Some artificial viscosity is introduced by this scheme. However, because the method is unconditionally stable, the artificial viscosity can be brought under control either by reducing the spatial increment or by increasing the size of time step. The second part of the paper discusses a class of semi-implicit finite difference methods for the one-dimensional shallow-water equations. This method, when the Eulerian-Lagrangian approach is used for the convective terms, is also unconditionally stable and highly accurate for small space increments or large time steps. The semi-implicit methods seem to be more computationally efficient than the explicit ELM; at each time step a single tridiagonal system of linear equations is solved. The combined explicit and implicit ELM is best used in formulating a solution strategy for solving a network of interconnected channels. The explicit ELM is used at channel junctions for each time step. The semi-implicit method is then applied to the interior points in each channel segment. Following this solution strategy, the channel network problem can be reduced to a set of independent one-dimensional open-channel flow problems. Numerical results support properties given by the stability and error analyses. ?? 1990.

Renormalization of the fragmentation equation: Exact self-similar solutions and turbulent cascades

NASA Astrophysics Data System (ADS)

Saveliev, V. L.; Gorokhovski, M. A.

2012-12-01

Using an approach developed earlier for renormalization of the Boltzmann collision integral [Saveliev and Nanbu, Phys. Rev. E1539-375510.1103/PhysRevE.65.051205 65, 051205 (2002)], we derive an exact divergence form for the fragmentation operator. Then we reduce the fragmentation equation to the continuity equation in size space, with the flux given explicitly. This allows us to obtain self-similar solutions and to find the integral of motion for these solutions (we call it the bare flux). We show how these solutions can be applied as a description of cascade processes in three- and two-dimensional turbulence. We also suggested an empirical cascade model of impact fragmentation of brittle materials.

Rota-Baxter operators on sl (2,C) and solutions of the classical Yang-Baxter equation

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

Pei, Jun, E-mail: peitsun@163.com; Bai, Chengming, E-mail: baicm@nankai.edu.cn; Guo, Li, E-mail: liguo@rutgers.edu

2014-02-15

We explicitly determine all Rota-Baxter operators (of weight zero) on sl (2,C) under the Cartan-Weyl basis. For the skew-symmetric operators, we give the corresponding skew-symmetric solutions of the classical Yang-Baxter equation in sl (2,C), confirming the related study by Semenov-Tian-Shansky. In general, these Rota-Baxter operators give a family of solutions of the classical Yang-Baxter equation in the six-dimensional Lie algebra sl (2,C)⋉{sub ad{sup *}} sl (2,C){sup *}. They also give rise to three-dimensional pre-Lie algebras which in turn yield solutions of the classical Yang-Baxter equation in other six-dimensional Lie algebras.

Ion specific effects: decoupling ion-ion and ion-water interactions

PubMed Central

Song, Jinsuk; Kang, Tae Hui; Kim, Mahn Won; Han, Songi

2015-01-01

Ion-specific effects in aqueous solution, known as the Hofmeister effect is prevalent in diverse systems ranging from pure ionic to complex protein solutions. The objective of this paper is to explicitly demonstrate how complex ion-ion and ion-water interactions manifest themselves in the Hofmeister effects, based on a series of recent experimental observation. These effects are not considered in the classical description of ion effects, such as the Deryaguin-Landau-Verwey-Overbeek (DLVO) theory that, likely for that reason, fail to describe the origin of the phenomenological Hofmeister effect. However, given that models considering the basic forces of electrostatic and van der Waals interactions can offer rationalization for the core experimental observations, a universal interaction model stands a chance to be developed. In this perspective, we separately derive the contribution from ion-ion electrostatic interaction and ion-water interaction from second harmonic generation (SHG) data at the air-ion solution interface, which yields an estimate of ion-water interactions in solution. Hofmeister ion effects observed on biological solutes in solution should be similarly influenced by contributions from ion-ion and ion-water interactions, where the same ion-water interaction parameters derived from SHG data at the air-ion solution interface could be applicable. A key experimental data set available from solution systems to probe ion-water interaction is the modulation of water diffusion dynamics near ions in bulk ion solution, as well as near biological liposome surfaces. It is obtained from Overhauser dynamic nuclear polarization (ODNP), a nuclear magnetic resonance (NMR) relaxometry technique. The surface water diffusivity is influenced by the contribution from ion-water interactions, both from localized surface charges and adsorbed ions, although the relative contribution of the former is larger on liposome surfaces. In this perspective, ion-water interaction energy values derived from experimental data for various ions are compared with theoretical values in the literature. Ultimately, quantifying ion-induced changes in surface energy for the purpose of developing valid theoretical models for ion-water interaction, will be critical to rationalizing the Hofmeister effect. PMID:25761273

Jump conditions in transonic equilibria

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

Guazzotto, L.; Betti, R.; Jardin, S. C.

2013-04-15

In the present paper, the numerical calculation of transonic equilibria, first introduced with the FLOW code in Guazzotto et al.[Phys. Plasmas 11, 604 (2004)], is critically reviewed. In particular, the necessity and effect of imposing explicit jump conditions at the transonic discontinuity are investigated. It is found that 'standard' (low-{beta}, large aspect ratio) transonic equilibria satisfy the correct jump condition with very good approximation even if the jump condition is not explicitly imposed. On the other hand, it is also found that high-{beta}, low aspect ratio equilibria require the correct jump condition to be explicitly imposed. Various numerical approaches aremore » described to modify FLOW to include the jump condition. It is proved that the new methods converge to the correct solution even in extreme cases of very large {beta}, while they agree with the results obtained with the old implementation of FLOW in lower-{beta} equilibria.« less

Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study.

PubMed

Eilmes, Andrzej; Kubisiak, Piotr

2010-01-21

Relative complexation energies for the lithium cation in acetonitrile and diethyl ether have been studied. Quantum-chemical calculations explicitly describing the solvation of Li(+) have been performed based on structures obtained from molecular dynamics simulations. The effect of an increasing number of solvent molecules beyond the first solvation shell has been found to consist in reduction of the differences in complexation energies for different coordination numbers. Explicit-solvation data have served as a benchmark to the results of polarizable continuum model (PCM) calculations. It has been demonstrated that the PCM approach can yield relative complexation energies comparable to the predictions based on molecular-level solvation, but at significantly lower computational cost. The best agreement between the explicit-solvation and the PCM results has been obtained when the van der Waals surface was adopted to build the molecular cavity.

Sierra/Solid Mechanics 4.48 User's Guide.

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

Merewether, Mark Thomas; Crane, Nathan K; de Frias, Gabriel Jose

Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and a large library of material models. The code is written for parallel computing environments enabling scalable solutionsmore » of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes. This document describes the functionality and input syntax for Sierra/SM.« less

How "implicit" are implicit color effects in memory?

PubMed

Zimmer, Hubert D; Steiner, Astrid; Ecker, Ullrich K H

2002-01-01

Processing colored pictures of objects results in a preference to choose the former color for a specific object in a subsequent color choice test (Wippich & Mecklenbräuker, 1998). We tested whether this implicit memory effect is independent of performances in episodic color recollection (recognition). In the study phase of Experiment 1, the color of line drawings was either named or its appropriateness was judged. We found only weak implicit memory effects for categorical color information. In Experiment 2, silhouettes were colored by subjects during the study phase. Performances in both the implicit and the explicit test were good. Selections of "old" colors in the implicit test, though, were almost completely confined to items for which the color was also remembered explicitly. In Experiment 3, we applied the opposition technique in order to check whether we could find any implicit effects regarding items for which no explicit color recollection was possible. This was not the case. We therefore draw the conclusion that implicit color preference effects are not independent of explicit recollection, and that they are probably based on the same episodic memory traces that are used in explicit tests.

Relating dynamic brain states to dynamic machine states: Human and machine solutions to the speech recognition problem

PubMed Central

Liu, Xunying; Zhang, Chao; Woodland, Phil; Fonteneau, Elisabeth

2017-01-01

There is widespread interest in the relationship between the neurobiological systems supporting human cognition and emerging computational systems capable of emulating these capacities. Human speech comprehension, poorly understood as a neurobiological process, is an important case in point. Automatic Speech Recognition (ASR) systems with near-human levels of performance are now available, which provide a computationally explicit solution for the recognition of words in continuous speech. This research aims to bridge the gap between speech recognition processes in humans and machines, using novel multivariate techniques to compare incremental ‘machine states’, generated as the ASR analysis progresses over time, to the incremental ‘brain states’, measured using combined electro- and magneto-encephalography (EMEG), generated as the same inputs are heard by human listeners. This direct comparison of dynamic human and machine internal states, as they respond to the same incrementally delivered sensory input, revealed a significant correspondence between neural response patterns in human superior temporal cortex and the structural properties of ASR-derived phonetic models. Spatially coherent patches in human temporal cortex responded selectively to individual phonetic features defined on the basis of machine-extracted regularities in the speech to lexicon mapping process. These results demonstrate the feasibility of relating human and ASR solutions to the problem of speech recognition, and suggest the potential for further studies relating complex neural computations in human speech comprehension to the rapidly evolving ASR systems that address the same problem domain. PMID:28945744

Scalable approximate policies for Markov decision process models of hospital elective admissions.

PubMed

Zhu, George; Lizotte, Dan; Hoey, Jesse

2014-05-01

To demonstrate the feasibility of using stochastic simulation methods for the solution of a large-scale Markov decision process model of on-line patient admissions scheduling. The problem of admissions scheduling is modeled as a Markov decision process in which the states represent numbers of patients using each of a number of resources. We investigate current state-of-the-art real time planning methods to compute solutions to this Markov decision process. Due to the complexity of the model, traditional model-based planners are limited in scalability since they require an explicit enumeration of the model dynamics. To overcome this challenge, we apply sample-based planners along with efficient simulation techniques that given an initial start state, generate an action on-demand while avoiding portions of the model that are irrelevant to the start state. We also propose a novel variant of a popular sample-based planner that is particularly well suited to the elective admissions problem. Results show that the stochastic simulation methods allow for the problem size to be scaled by a factor of almost 10 in the action space, and exponentially in the state space. We have demonstrated our approach on a problem with 81 actions, four specialities and four treatment patterns, and shown that we can generate solutions that are near-optimal in about 100s. Sample-based planners are a viable alternative to state-based planners for large Markov decision process models of elective admissions scheduling. Copyright © 2014 Elsevier B.V. All rights reserved.

Image Restoration in Cryo-electron Microscopy

PubMed Central

Penczek, Pawel A.

2011-01-01

Image restoration techniques are used to obtain, given experimental measurements, the best possible approximation of the original object within the limits imposed by instrumental conditions and noise level in the data. In molecular electron microscopy, we are mainly interested in linear methods that preserve the respective relationships between mass densities within the restored map. Here, we describe the methodology of image restoration in structural electron microscopy, and more specifically, we will focus on the problem of the optimum recovery of Fourier amplitudes given electron microscope data collected under various defocus settings. We discuss in detail two classes of commonly used linear methods, the first of which consists of methods based on pseudoinverse restoration, and which is further subdivided into mean-square error, chi-square error, and constrained based restorations, where the methods in the latter two subclasses explicitly incorporates non-white distribution of noise in the data. The second class of methods is based on the Wiener filtration approach. We show that the Wiener filter-based methodology can be used to obtain a solution to the problem of amplitude correction (or “sharpening”) of the electron microscopy map that makes it visually comparable to maps determined by X-ray crystallography, and thus amenable to comparable interpretation. Finally, we present a semi-heuristic Wiener filter-based solution to the problem of image restoration given sets of heterogeneous solutions. We conclude the chapter with a discussion of image restoration protocols implemented in commonly used single particle software packages. PMID:20888957

Analytical optimization of demand management strategies across all urban water use sectors

NASA Astrophysics Data System (ADS)

Friedman, Kenneth; Heaney, James P.; Morales, Miguel; Palenchar, John

2014-07-01

An effective urban water demand management program can greatly influence both peak and average demand and therefore long-term water supply and infrastructure planning. Although a theoretical framework for evaluating residential indoor demand management has been well established, little has been done to evaluate other water use sectors such as residential irrigation in a compatible manner for integrating these results into an overall solution. This paper presents a systematic procedure to evaluate the optimal blend of single family residential irrigation demand management strategies to achieve a specified goal based on performance functions derived from parcel level tax assessor's data linked to customer level monthly water billing data. This framework is then generalized to apply to any urban water sector, as exponential functions can be fit to all resulting cumulative water savings functions. Two alternative formulations are presented: maximize net benefits, or minimize total costs subject to satisfying a target water savings. Explicit analytical solutions are presented for both formulations based on appropriate exponential best fits of performance functions. A direct result of this solution is the dual variable which represents the marginal cost of water saved at a specified target water savings goal. A case study of 16,303 single family irrigators in Gainesville Regional Utilities utilizing high quality tax assessor and monthly billing data along with parcel level GIS data provide an illustrative example of these techniques. Spatial clustering of targeted homes can be easily performed in GIS to identify priority demand management areas.

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

PubMed Central

Svendsen, Hallvard F.; Merz, Kenneth M.

2009-01-01

A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical calculations. The free energy of solvation of the solute was calculated from the free energy of formation of the cluster and the solvation free energy of the cluster calculated with continuum solvation models. The method has been implemented with two continuum solvation models, a Poisson-Boltzmann model and the IEF-PCM model. Calculations were carried out for a set of 60 ionic species. Implemented with the Poisson-Boltzmann model the method gave an unsigned average error of 2.1 kcal/mol and a RMSD of 2.6 kcal/mol for anions, for cations the unsigned average error was 2.8 kcal/mol and the RMSD 3.9 kcal/mol. Similar results were obtained with the IEF-PCM model. PMID:19425558