An accurate two-phase approximate solution to the acute viral infection model
Perelson, Alan S
2009-01-01
During an acute viral infection, virus levels rise, reach a peak and then decline. Data and numerical solutions suggest the growth and decay phases are linear on a log scale. While viral dynamic models are typically nonlinear with analytical solutions difficult to obtain, the exponential nature of the solutions suggests approximations can be found. We derive a two-phase approximate solution to the target cell limited influenza model and illustrate the accuracy using data and previously established parameter values of six patients infected with influenza A. For one patient, the subsequent fall in virus concentration was not consistent with our predictions during the decay phase and an alternate approximation is derived. We find expressions for the rate and length of initial viral growth in terms of the parameters, the extent each parameter is involved in viral peaks, and the single parameter responsible for virus decay. We discuss applications of this analysis in antiviral treatments and investigating host and virus heterogeneities.
Lewis, E.R.; Schwartz, S.
2010-03-15
Light scattering by aerosols plays an important role in Earth’s radiative balance, and quantification of this phenomenon is important in understanding and accounting for anthropogenic influences on Earth’s climate. Light scattering by an aerosol particle is determined by its radius and index of refraction, and for aerosol particles that are hygroscopic, both of these quantities vary with relative humidity RH. Here exact expressions are derived for the dependences of the radius ratio (relative to the volume-equivalent dry radius) and index of refraction on RH for aqueous solutions of single solutes. Both of these quantities depend on the apparent molal volume of the solute in solution and on the practical osmotic coefficient of the solution, which in turn depend on concentration and thus implicitly on RH. Simple but accurate approximations are also presented for the RH dependences of both radius ratio and index of refraction for several atmospherically important inorganic solutes over the entire range of RH values for which these substances can exist as solution drops. For all substances considered, the radius ratio is accurate to within a few percent, and the index of refraction to within ~0.02, over this range of RH. Such parameterizations will be useful in radiation transfer models and climate models.
Van Gorder, Robert A
2013-04-01
We provide a formulation of the local induction approximation (LIA) for the motion of a vortex filament in the Cartesian reference frame (the extrinsic coordinate system) which allows for scaling of the reference coordinate. For general monotone scalings of the reference coordinate, we derive an equation for the planar solution to the derivative nonlinear Schrödinger equation governing the LIA. We proceed to solve this equation perturbatively in small amplitude through an application of multiple-scales analysis, which allows for accurate computation of the period of the planar vortex filament. The perturbation result is shown to agree strongly with numerical simulations, and we also relate this solution back to the solution obtained in the arclength reference frame (the intrinsic coordinate system). Finally, we discuss nonmonotone coordinate scalings and their application for finding self-intersections of vortex filaments. These self-intersecting vortex filaments are likely unstable and collapse into other structures or dissipate completely.
Differential equation based method for accurate approximations in optimization
NASA Technical Reports Server (NTRS)
Pritchard, Jocelyn I.; Adelman, Howard M.
1990-01-01
A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.
Differential equation based method for accurate approximations in optimization
NASA Technical Reports Server (NTRS)
Pritchard, Jocelyn I.; Adelman, Howard M.
1990-01-01
This paper describes a method to efficiently and accurately approximate the effect of design changes on structural response. The key to this new method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in msot cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacement are used to approximate bending stresses.
Approximate analytic solutions to the NPDD: Short exposure approximations
NASA Astrophysics Data System (ADS)
Close, Ciara E.; Sheridan, John T.
2014-04-01
There have been many attempts to accurately describe the photochemical processes that take places in photopolymer materials. As the models have become more accurate, solving them has become more numerically intensive and more 'opaque'. Recent models incorporate the major photochemical reactions taking place as well as the diffusion effects resulting from the photo-polymerisation process, and have accurately described these processes in a number of different materials. It is our aim to develop accessible mathematical expressions which provide physical insights and simple quantitative predictions of practical value to material designers and users. In this paper, starting with the Non-Local Photo-Polymerisation Driven Diffusion (NPDD) model coupled integro-differential equations, we first simplify these equations and validate the accuracy of the resulting approximate model. This new set of governing equations are then used to produce accurate analytic solutions (polynomials) describing the evolution of the monomer and polymer concentrations, and the grating refractive index modulation, in the case of short low intensity sinusoidal exposures. The physical significance of the results and their consequences for holographic data storage (HDS) are then discussed.
A new approximate solution for chlorine concentration decay in pipes.
Yeh, Hund-Der; Wen, Shi-Bin; Chang, Ya-Chi; Lu, Chung-Sying
2008-05-01
Biswas et al. (1993. A model for chlorine concentration decay in pipes. Water Res. 27(12), 1715-1724) presented an analytical solution of a two-dimensional (2-D) steady-state chlorine transport equation in a pipe under the turbulent condition and employed fractional error function and regression technique to develop an approximate solution. However, their approximate solution may not give a good result if the wall decay parameter is large. This paper provides a more accurate approximate solution of the 2-D steady-state chlorine transport equation under the turbulent condition. This new approximate solution has advantages of easy evaluation and good accuracy when compared with the approximate solution given by Biswas et al. (1993). In addition, this paper also develops a methodology that combines simulated annealing (SA) with this new approximate solution to determine the wall decay parameter. Two cases are chosen to demonstrate the application of the present approximate solution and methodology. The first case is to use this new approximate solution in simulating chlorine decay in pipes with the experiment-observed data given by Rossman (2006. The effect of advanced treatment on chlorine decay in metallic pipes. Water Res. 40(13), 2493-2502), while the second case presents the determination of the wall consumption at the end of the pipe network.
Approximate solutions to fractional subdiffusion equations
NASA Astrophysics Data System (ADS)
Hristov, J.
2011-03-01
The work presents integral solutions of the fractional subdiffusion equation by an integral method, as an alternative approach to the solutions employing hypergeometric functions. The integral solution suggests a preliminary defined profile with unknown coefficients and the concept of penetration (boundary layer). The prescribed profile satisfies the boundary conditions imposed by the boundary layer that allows its coefficients to be expressed through its depth as unique parameter. The integral approach to the fractional subdiffusion equation suggests a replacement of the real distribution function by the approximate profile. The solution was performed with Riemann-Liouville time-fractional derivative since the integral approach avoids the definition of the initial value of the time-derivative required by the Laplace transformed equations and leading to a transition to Caputo derivatives. The method is demonstrated by solutions to two simple fractional subdiffusion equations (Dirichlet problems): 1) Time-Fractional Diffusion Equation, and 2) Time-Fractional Drift Equation, both of them having fundamental solutions expressed through the M-Wright function. The solutions demonstrate some basic issues of the suggested integral approach, among them: a) Choice of the profile, b) Integration problem emerging when the distribution (profile) is replaced by a prescribed one with unknown coefficients; c) Optimization of the profile in view to minimize the average error of approximations; d) Numerical results allowing comparisons to the known solutions expressed to the M-Wright function and error estimations.
Approximate Solution to the Generalized Boussinesq Equation
NASA Astrophysics Data System (ADS)
Telyakovskiy, A. S.; Mortensen, J.
2010-12-01
The traditional Boussinesq equation describes motion of water in groundwater flows. It models unconfined groundwater flow under the Dupuit assumption that the equipotential lines are vertical, making the flowlines horizontal. The Boussinesq equation is a nonlinear diffusion equation with diffusivity depending linearly on water head. Here we analyze a generalization of the Boussinesq equation, when the diffusivity is a power law function of water head. For example polytropic gases moving through porous media obey this equation. Solving this equation usually requires numerical approximations, but for certain classes of initial and boundary conditions an approximate analytical solution can be constructed. This work focuses on the latter approach, using the scaling properties of the equation. We consider one-dimensional semi-infinite initially empty aquifer with boundary conditions at the inlet in case of cylindrical symmetry. Such situation represents the case of an injection well. Solutions would propagate with the finite speed. We construct an approximate scaling function, and we compare the approximate solution with the direct numerical solutions obtained by using the scaling properties of the equations.
Approximated solutions to Born-Infeld dynamics
NASA Astrophysics Data System (ADS)
Ferraro, Rafael; Nigro, Mauro
2016-02-01
The Born-Infeld equation in the plane is usefully captured in complex language. The general exact solution can be written as a combination of holomorphic and anti-holomorphic functions. However, this solution only expresses the potential in an implicit way. We rework the formulation to obtain the complex potential in an explicit way, by means of a perturbative procedure. We take care of the secular behavior common to this kind of approach, by resorting to a symmetry the equation has at the considered order of approximation. We apply the method to build approximated solutions to Born-Infeld electrodynamics. We solve for BI electromagnetic waves traveling in opposite directions. We study the propagation at interfaces, with the aim of searching for effects susceptible to experimental detection. In particular, we show that a reflected wave is produced when a wave is incident on a semi-space containing a magnetostatic field.
Approximate solutions of the hyperbolic Kepler equation
NASA Astrophysics Data System (ADS)
Avendano, Martín; Martín-Molina, Verónica; Ortigas-Galindo, Jorge
2015-12-01
We provide an approximate zero widetilde{S}(g,L) for the hyperbolic Kepler's equation S-g {{arcsinh}}(S)-L=0 for gin (0,1) and Lin [0,∞ ). We prove, by using Smale's α -theory, that Newton's method starting at our approximate zero produces a sequence that converges to the actual solution S( g, L) at quadratic speed, i.e. if S_n is the value obtained after n iterations, then |S_n-S|≤ 0.5^{2^n-1}|widetilde{S}-S|. The approximate zero widetilde{S}(g,L) is a piecewise-defined function involving several linear expressions and one with cubic and square roots. In bounded regions of (0,1) × [0,∞ ) that exclude a small neighborhood of g=1, L=0, we also provide a method to construct simpler starters involving only constants.
Exponentially accurate approximations to piece-wise smooth periodic functions
NASA Technical Reports Server (NTRS)
Greer, James; Banerjee, Saheb
1995-01-01
A family of simple, periodic basis functions with 'built-in' discontinuities are introduced, and their properties are analyzed and discussed. Some of their potential usefulness is illustrated in conjunction with the Fourier series representations of functions with discontinuities. In particular, it is demonstrated how they can be used to construct a sequence of approximations which converges exponentially in the maximum norm to a piece-wise smooth function. The theory is illustrated with several examples and the results are discussed in the context of other sequences of functions which can be used to approximate discontinuous functions.
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.
Kats, Daniel; Kreplin, David; Werner, Hans-Joachim; Manby, Frederick R
2015-02-14
An explicitly correlated version of the distinguishable-cluster approximation is presented and extensively benchmarked. It is shown that the usual F12-type explicitly correlated approaches are applicable to distinguishable-cluster theory with single and double excitations, and the results show a significant improvement compared to coupled-cluster theory with singles and doubles for closed and open-shell systems. The resulting method can be applied in a black-box manner to systems with single- and multireference character. Most noticeably, optimized geometries are of coupled-cluster singles and doubles with perturbative triples quality or even better.
Massive neutrinos in cosmology: Analytic solutions and fluid approximation
Shoji, Masatoshi; Komatsu, Eiichiro
2010-06-15
We study the evolution of linear density fluctuations of free-streaming massive neutrinos at redshift of z<1000, with an explicit justification on the use of a fluid approximation. We solve the collisionless Boltzmann equation in an Einstein de-Sitter (EdS) universe, truncating the Boltzmann hierarchy at l{sub max}=1 and 2, and compare the resulting density contrast of neutrinos {delta}{sub {nu}}{sup fluid} with that of the exact solutions of the Boltzmann equation that we derive in this paper. Roughly speaking, the fluid approximation is accurate if neutrinos were already nonrelativistic when the neutrino density fluctuation of a given wave number entered the horizon. We find that the fluid approximation is accurate at subpercent levels for massive neutrinos with m{sub {nu}>}0.05 eV at the scale of k < or approx. 1.0h Mpc{sup -1} and redshift of z<100. This result validates the use of the fluid approximation, at least for the most massive species of neutrinos suggested by the neutrino oscillation experiments. We also find that the density contrast calculated from fluid equations (i.e., continuity and Euler equations) becomes a better approximation at a lower redshift, and the accuracy can be further improved by including an anisotropic stress term in the Euler equation. The anisotropic stress term effectively increases the pressure term by a factor of 9/5.
NASA Astrophysics Data System (ADS)
Du, Qiang; Yang, Jiang
2017-03-01
This work is concerned with the Fourier spectral approximation of various integral differential equations associated with some linear nonlocal diffusion and peridynamic operators under periodic boundary conditions. For radially symmetric kernels, the nonlocal operators under consideration are diagonalizable in the Fourier space so that the main computational challenge is on the accurate and fast evaluation of their eigenvalues or Fourier symbols consisting of possibly singular and highly oscillatory integrals. For a large class of fractional power-like kernels, we propose a new approach based on reformulating the Fourier symbols both as coefficients of a series expansion and solutions of some simple ODE models. We then propose a hybrid algorithm that utilizes both truncated series expansions and high order Runge-Kutta ODE solvers to provide fast evaluation of Fourier symbols in both one and higher dimensional spaces. It is shown that this hybrid algorithm is robust, efficient and accurate. As applications, we combine this hybrid spectral discretization in the spatial variables and the fourth-order exponential time differencing Runge-Kutta for temporal discretization to offer high order approximations of some nonlocal gradient dynamics including nonlocal Allen-Cahn equations, nonlocal Cahn-Hilliard equations, and nonlocal phase-field crystal models. Numerical results show the accuracy and effectiveness of the fully discrete scheme and illustrate some interesting phenomena associated with the nonlocal models.
High order accurate solutions of viscous problems
NASA Technical Reports Server (NTRS)
Hayder, M. E.; Turkel, Eli
1993-01-01
We consider a fourth order extension to MacCormack's scheme. The original extension was fourth order only for the inviscid terms but was second order for the viscous terms. We show how to modify the viscous terms so that the scheme is uniformly fourth order in the spatial derivatives. Applications are given to some boundary layer flows. In addition, for applications to shear flows the effect of the outflow boundary conditions are very important. We compare the accuracy of several of these different boundary conditions for both boundary layer and shear flows. Stretching at the outflow usually increases the oscillations in the numerical solution but the addition of a filtered sponge layer (with or without stretching) reduces such oscillations. The oscillations are generated by insufficient resolution of the shear layer. When the shear layer is sufficiently resolved then oscillations are not generated and there is less of a need for a nonreflecting boundary condition.
Shu, Yu-Chen; Chern, I-Liang; Chang, Chien C.
2014-10-15
Most elliptic interface solvers become complicated for complex interface problems at those “exceptional points” where there are not enough neighboring interior points for high order interpolation. Such complication increases especially in three dimensions. Usually, the solvers are thus reduced to low order accuracy. In this paper, we classify these exceptional points and propose two recipes to maintain order of accuracy there, aiming at improving the previous coupling interface method [26]. Yet the idea is also applicable to other interface solvers. The main idea is to have at least first order approximations for second order derivatives at those exceptional points. Recipe 1 is to use the finite difference approximation for the second order derivatives at a nearby interior grid point, whenever this is possible. Recipe 2 is to flip domain signatures and introduce a ghost state so that a second-order method can be applied. This ghost state is a smooth extension of the solution at the exceptional point from the other side of the interface. The original state is recovered by a post-processing using nearby states and jump conditions. The choice of recipes is determined by a classification scheme of the exceptional points. The method renders the solution and its gradient uniformly second-order accurate in the entire computed domain. Numerical examples are provided to illustrate the second order accuracy of the presently proposed method in approximating the gradients of the original states for some complex interfaces which we had tested previous in two and three dimensions, and a real molecule ( (1D63)) which is double-helix shape and composed of hundreds of atoms.
Montoya-Castillo, Andrés; Reichman, David R
2017-02-28
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled to the self-consistent solution of the memory kernel has recently proven to be highly successful for the computation of nonequilibrium dynamical averages. Here, we extend this formalism to treat symmetrized equilibrium time correlation functions for the spin-boson model. Following the first paper in this series [A. Montoya-Castillo and D. R. Reichman, J. Chem. Phys. 144, 184104 (2016)], we use a Dyson-type expansion of the projected propagator to obtain a self-consistent solution for the memory kernel that requires only the calculation of normally evolved auxiliary kernels. We employ the approximate mean-field Ehrenfest method to demonstrate the feasibility of this approach. Via comparison with numerically exact results for the correlation function Czz(t)=Re⟨σz(0)σz(t)⟩, we show that the current scheme affords remarkable boosts in accuracy and efficiency over bare Ehrenfest dynamics. We further explore the sensitivity of the resulting dynamics to the choice of kernel closures and the accuracy of the initial canonical density operator.
Approximate Solutions for Flow with a Stretching Boundary due to Partial Slip
Filobello-Nino, U.; Vazquez-Leal, H.; Sarmiento-Reyes, A.; Benhammouda, B.; Jimenez-Fernandez, V. M.; Pereyra-Diaz, D.; Perez-Sesma, A.; Cervantes-Perez, J.; Huerta-Chua, J.; Sanchez-Orea, J.; Contreras-Hernandez, A. D.
2014-01-01
The homotopy perturbation method (HPM) is coupled with versions of Laplace-Padé and Padé methods to provide an approximate solution to the nonlinear differential equation that describes the behaviour of a flow with a stretching flat boundary due to partial slip. Comparing results between approximate and numerical solutions, we concluded that our results are capable of providing an accurate solution and are extremely efficient. PMID:27433526
Hamilton's Principle and Approximate Solutions to Problems in Classical Mechanics
ERIC Educational Resources Information Center
Schlitt, D. W.
1977-01-01
Shows how to use the Ritz method for obtaining approximate solutions to problems expressed in variational form directly from the variational equation. Application of this method to classical mechanics is given. (MLH)
NASA Astrophysics Data System (ADS)
Lima, F. M. S.
2009-11-01
In a previous work, O'Connell (Phys. Teach. 40, 24 (2002)) investigated the time dependence of the tension in the string of a simple pendulum oscillating within the small-angle regime. In spite of the approximation sin θ ≈ θ being accurate only for amplitudes below 7°, his experimental results are for a pendulum oscillating with an amplitude of about 18°, therefore beyond the small-angle regime. This lapse may also be found in some textbooks, laboratory manuals and internet. By noting that the exact analytical solution for this problem involves the so-called Jacobi elliptic functions, which are unknown to most students (even instructors), I take into account a sinusoidal approximate solution for the pendulum equation I introduced in a recent work (Eur. J. Phys. 29 1091 (2008)) for deriving a simple trigonometric approximation for the tension valid for all possible amplitudes. This approximation is compared to both the O'Connell and the exact results, revealing that it is accurate enough for analysing large-angle pendulum experiments.
Completely Positive Approximate Solutions of Driven Open Quantum Systems
NASA Astrophysics Data System (ADS)
Haddadfarshi, Farhang; Cui, Jian; Mintert, Florian
2015-04-01
We define a perturbative approximation for the solution of Lindblad master equations with time-dependent generators that satisfies the fundamental property of complete positivity, as essential for quantum simulations and optimal control. With explicit examples we show that ensuring this property substantially improves the accuracy of the perturbative approximation.
Approximated analytical solution to an Ebola optimal control problem
NASA Astrophysics Data System (ADS)
Hincapié-Palacio, Doracelly; Ospina, Juan; Torres, Delfim F. M.
2016-11-01
An analytical expression for the optimal control of an Ebola problem is obtained. The analytical solution is found as a first-order approximation to the Pontryagin Maximum Principle via the Euler-Lagrange equation. An implementation of the method is given using the computer algebra system Maple. Our analytical solutions confirm the results recently reported in the literature using numerical methods.
ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS
Cao, Youfang; Terebus, Anna; Liang, Jie
2016-01-01
The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multi-scale nature of many networks where reaction rates have large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the Accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multi-finite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes, and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be pre-computed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multi-scale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks. PMID:27761104
ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS.
Cao, Youfang; Terebus, Anna; Liang, Jie
2016-01-01
The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multi-scale nature of many networks where reaction rates have large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the Accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multi-finite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes, and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be pre-computed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multi-scale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.
Accurate and efficient computation of nonlocal potentials based on Gaussian-sum approximation
NASA Astrophysics Data System (ADS)
Exl, Lukas; Mauser, Norbert J.; Zhang, Yong
2016-12-01
We introduce an accurate and efficient method for the numerical evaluation of nonlocal potentials, including the 3D/2D Coulomb, 2D Poisson and 3D dipole-dipole potentials. Our method is based on a Gaussian-sum approximation of the singular convolution kernel combined with a Taylor expansion of the density. Starting from the convolution formulation of the nonlocal potential, for smooth and fast decaying densities, we make a full use of the Fourier pseudospectral (plane wave) approximation of the density and a separable Gaussian-sum approximation of the kernel in an interval where the singularity (the origin) is excluded. The potential is separated into a regular integral and a near-field singular correction integral. The first is computed with the Fourier pseudospectral method, while the latter is well resolved utilizing a low-order Taylor expansion of the density. Both parts are accelerated by fast Fourier transforms (FFT). The method is accurate (14-16 digits), efficient (O (Nlog N) complexity), low in storage, easily adaptable to other different kernels, applicable for anisotropic densities and highly parallelizable.
Approximate analytic solutions for the optical pumping of fluorescent dyes
NASA Technical Reports Server (NTRS)
Lawandy, N. M.
1978-01-01
A general technique for solving a system of rate equations describing the interaction of an electromagnetic field and a molecular system is presented. The method is used to obtain approximate time-dependent solutions for the upper-level population of fluorescent dyes in the presence of a pump field.
Accurate response surface approximations for weight equations based on structural optimization
NASA Astrophysics Data System (ADS)
Papila, Melih
Accurate weight prediction methods are vitally important for aircraft design optimization. Therefore, designers seek weight prediction techniques with low computational cost and high accuracy, and usually require a compromise between the two. The compromise can be achieved by combining stress analysis and response surface (RS) methodology. While stress analysis provides accurate weight information, RS techniques help to transmit effectively this information to the optimization procedure. The focus of this dissertation is structural weight equations in the form of RS approximations and their accuracy when fitted to results of structural optimizations that are based on finite element analyses. Use of RS methodology filters out the numerical noise in structural optimization results and provides a smooth weight function that can easily be used in gradient-based configuration optimization. In engineering applications RS approximations of low order polynomials are widely used, but the weight may not be modeled well by low-order polynomials, leading to bias errors. In addition, some structural optimization results may have high-amplitude errors (outliers) that may severely affect the accuracy of the weight equation. Statistical techniques associated with RS methodology are sought in order to deal with these two difficulties: (1) high-amplitude numerical noise (outliers) and (2) approximation model inadequacy. The investigation starts with reducing approximation error by identifying and repairing outliers. A potential reason for outliers in optimization results is premature convergence, and outliers of such nature may be corrected by employing different convergence settings. It is demonstrated that outlier repair can lead to accuracy improvements over the more standard approach of removing outliers. The adequacy of approximation is then studied by a modified lack-of-fit approach, and RS errors due to the approximation model are reduced by using higher order polynomials. In
How accurate is the Pearson r-from-Z approximation? A Monte Carlo simulation study.
Hittner, James B; May, Kim
2012-01-01
The Pearson r-from-Z approximation estimates the sample correlation (as an effect size measure) from the ratio of two quantities: the standard normal deviate equivalent (Z-score) corresponding to a one-tailed p-value divided by the square root of the total (pooled) sample size. The formula has utility in meta-analytic work when reports of research contain minimal statistical information. Although simple to implement, the accuracy of the Pearson r-from-Z approximation has not been empirically evaluated. To address this omission, we performed a series of Monte Carlo simulations. Results indicated that in some cases the formula did accurately estimate the sample correlation. However, when sample size was very small (N = 10) and effect sizes were small to small-moderate (ds of 0.1 and 0.3), the Pearson r-from-Z approximation was very inaccurate. Detailed figures that provide guidance as to when the Pearson r-from-Z formula will likely yield valid inferences are presented.
Nonperturbative analytical approximate solutions in intrinsically nonlinear systems
NASA Astrophysics Data System (ADS)
Kindall, Kevin Gaylynn
The basis for obtaining analytical approximations in this dissertation is a new nonperturbative iterative approach that preserves the intrinsic nonlinearity of the system. The traditional method for approaching nonlinear equations has been the small amplitude approximation of classical perturbation theory. However, it is becoming increasingly evident that intrinsic nonlinearity or persistence of the interaction is a primary feature of the solutions for the nonlinear equations that have been solved. Although perturbation theory may be useful in certain physical domains, it is a domain which excludes the effects of the persistent interaction, since perturbation theory nullifies any intrinsically nonlinear property. The method of solution used here proceeds by analogy to the well-known result that second order, linear ordinary differential equations can be transformed to a Riccati equation by a change in dependent variable. An analogous transformation for nonlinear partial differential equations leads to a set of integro- differential equations for which the basic structure is Riccati. Approximations are introduced in the integral part of the integro-differential equation which allow for systematic iteration while making no expansion in powers of the coupling constant. Two sets of differential equations are examined: the Maxwell-Bloch set and the Rossler set. The importance of the former lies in its importance to the phenomenon of optical bistability. The latter represents the minimal set necessary to display chaos. In each case, their intrinsic nonlinearity is demonstrated, and nonperturbative approximate solutions are constructed.
Fullerton, G D; Keener, C R; Cameron, I L
1994-12-01
The authors describe empirical corrections to ideally dilute expressions for freezing point depression of aqueous solutions to arrive at new expressions accurate up to three molal concentration. The method assumes non-ideality is due primarily to solute/solvent interactions such that the correct free water mass Mwc is the mass of water in solution Mw minus I.M(s) where M(s) is the mass of solute and I an empirical solute/solvent interaction coefficient. The interaction coefficient is easily derived from the constant in the linear regression fit to the experimental plot of Mw/M(s) as a function of 1/delta T (inverse freezing point depression). The I-value, when substituted into the new thermodynamic expressions derived from the assumption of equivalent activity of water in solution and ice, provides accurate predictions of freezing point depression (+/- 0.05 degrees C) up to 2.5 molal concentration for all the test molecules evaluated; glucose, sucrose, glycerol and ethylene glycol. The concentration limit is the approximate monolayer water coverage limit for the solutes which suggests that direct solute/solute interactions are negligible below this limit. This is contrary to the view of many authors due to the common practice of including hydration forces (a soft potential added to the hard core atomic potential) in the interaction potential between solute particles. When this is recognized the two viewpoints are in fundamental agreement.
Lee, Ping I
2011-10-10
The purpose of this review is to provide an overview of approximate analytical solutions to the general moving boundary diffusion problems encountered during the release of a dispersed drug from matrix systems. Starting from the theoretical basis of the Higuchi equation and its subsequent improvement and refinement, available approximate analytical solutions for the more complicated cases involving heterogeneous matrix, boundary layer effect, finite release medium, surface erosion, and finite dissolution rate are also discussed. Among various modeling approaches, the pseudo-steady state assumption employed in deriving the Higuchi equation and related approximate analytical solutions appears to yield reasonably accurate results in describing the early stage release of a dispersed drug from matrices of different geometries whenever the initial drug loading (A) is much larger than the drug solubility (C(s)) in the matrix (or A≫C(s)). However, when the drug loading is not in great excess of the drug solubility (i.e. low A/C(s) values) or when the drug loading approaches the drug solubility (A→C(s)) which occurs often with drugs of high aqueous solubility, approximate analytical solutions based on the pseudo-steady state assumption tend to fail, with the Higuchi equation for planar geometry exhibiting a 11.38% error as compared with the exact solution. In contrast, approximate analytical solutions to this problem without making the pseudo-steady state assumption, based on either the double-integration refinement of the heat balance integral method or the direct simplification of available exact analytical solutions, show close agreement with the exact solutions in different geometries, particularly in the case of low A/C(s) values or drug loading approaching the drug solubility (A→C(s)). However, the double-integration heat balance integral approach is generally more useful in obtaining approximate analytical solutions especially when exact solutions are not
Linaro, Daniele; Storace, Marco; Giugliano, Michele
2011-03-01
Stochastic channel gating is the major source of intrinsic neuronal noise whose functional consequences at the microcircuit- and network-levels have been only partly explored. A systematic study of this channel noise in large ensembles of biophysically detailed model neurons calls for the availability of fast numerical methods. In fact, exact techniques employ the microscopic simulation of the random opening and closing of individual ion channels, usually based on Markov models, whose computational loads are prohibitive for next generation massive computer models of the brain. In this work, we operatively define a procedure for translating any Markov model describing voltage- or ligand-gated membrane ion-conductances into an effective stochastic version, whose computer simulation is efficient, without compromising accuracy. Our approximation is based on an improved Langevin-like approach, which employs stochastic differential equations and no Montecarlo methods. As opposed to an earlier proposal recently debated in the literature, our approximation reproduces accurately the statistical properties of the exact microscopic simulations, under a variety of conditions, from spontaneous to evoked response features. In addition, our method is not restricted to the Hodgkin-Huxley sodium and potassium currents and is general for a variety of voltage- and ligand-gated ion currents. As a by-product, the analysis of the properties emerging in exact Markov schemes by standard probability calculus enables us for the first time to analytically identify the sources of inaccuracy of the previous proposal, while providing solid ground for its modification and improvement we present here.
NASA Astrophysics Data System (ADS)
Wu, Dongmei; Wang, Zhongcheng
2006-03-01
, we present a new iteration algorithm to calculate the coefficients of the Fourier series. By using this new method, the iteration procedure starts with a(x)cos(ωx)+b(x)sin(ωx), and the accuracy may be improved gradually by determining new coefficients a,a,… will be produced automatically in an one-by-one manner. In all the stage of calculation, we need only to solve a cubic equation. Using this new algorithm, we develop a Mathematica program, which demonstrates following main advantages over the previous HB method: (1) it avoids solving a set of associate nonlinear equations; (2) it is easier to be implemented into a computer program, and produces a highly accurate solution with analytical expression efficiently. It is interesting to find that, generally, for a given set of parameters, a nonlinear Duffing equation can have three independent oscillation modes. For some sets of the parameters, it can have two modes with complex displacement and one with real displacement. But in some cases, it can have three modes, all of them having real displacement. Therefore, we can divide the parameters into two classes, according to the solution property: there is only one mode with real displacement and there are three modes with real displacement. This program should be useful to study the dynamically periodic behavior of a Duffing oscillator and can provide an approximate analytical solution with high-accuracy for testing the error behavior of newly developed numerical methods with a wide range of parameters. Program summaryTitle of program:AnalyDuffing.nb Catalogue identifier:ADWR_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWR_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:none Computer for which the program is designed and others on which it has been tested:the program has been designed for a microcomputer and been tested on the microcomputer. Computers:IBM PC Installations:the address
A method for the accurate and smooth approximation of standard thermodynamic functions
NASA Astrophysics Data System (ADS)
Coufal, O.
2013-01-01
A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper. Program summaryProgram title:SmoothSTF Catalogue identifier: AENH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3807 No. of bytes in distributed program, including test data, etc.: 131965 Distribution format: tar.gz Programming language: C++. Computer: Any computer with gcc version 4.3.2 compiler. Operating system: Debian GNU Linux 6.0. The program can be run in operating systems in which the gcc compiler can be installed, see http://gcc.gnu.org/install/specific.html. RAM: 256 MB are sufficient for the table of standard thermodynamic functions with 500 lines Classification: 4.9. Nature of problem: Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used approximations, are continuous and smooth in every temperature interval. Solution method: The approximation functions are
Approximate analytic solutions to coupled nonlinear Dirac equations
NASA Astrophysics Data System (ADS)
Khare, Avinash; Cooper, Fred; Saxena, Avadh
2017-03-01
We consider the coupled nonlinear Dirac equations (NLDEs) in 1 + 1 dimensions with scalar-scalar self-interactions g12 / 2 (ψ bar ψ) 2 + g22/2 (ϕ bar ϕ) 2 + g32 (ψ bar ψ) (ϕ bar ϕ) as well as vector-vector interactions of the form g1/22 (ψ bar γμ ψ) (ψ bar γμ ψ) + g22/2 (ϕ bar γμ ϕ) (ϕ bar γμ ϕ) + g32 (ψ bar γμ ψ) (ϕ bar γμ ϕ). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form ψ =e - iω1 t {R1 cos θ ,R1 sin θ }, ϕ =e - iω2 t {R2 cos η ,R2 sin η }, and assuming that θ (x) , η (x) have the same functional form they had when g3 = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for Ri (x) which are valid for small values of g32 / g22 and g32 / g12. In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrödinger equation for which we obtain two exact pulse solutions vanishing at x → ± ∞.
Approximate analytic solutions to coupled nonlinear Dirac equations
Khare, Avinash; Cooper, Fred; Saxena, Avadh
2017-01-30
Here, we consider the coupled nonlinear Dirac equations (NLDEs) in 1+11+1 dimensions with scalar–scalar self-interactions g12/2(more » $$\\bar{ψ}$$ψ)2 + g22/2($$\\bar{Φ}$$Φ)2 + g23($$\\bar{ψ}$$ψ)($$\\bar{Φ}$$Φ) as well as vector–vector interactions g12/2($$\\bar{ψ}$$γμψ)($$\\bar{ψ}$$γμψ) + g22/2($$\\bar{Φ}$$γμΦ)($$\\bar{Φ}$$γμΦ) + g23($$\\bar{ψ}$$γμψ)($$\\bar{Φ}$$γμΦ). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form ψ=e–iω1tR1cosθ,R1sinθΦ=e–iω2tR2cosη,R2sinη, and assuming that θ(x),η(x) have the same functional form they had when g3 = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for Ri(x) which are valid for small values of g32/g22 and g32/g12. In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrödinger equation for which we obtain two exact pulse solutions vanishing at x → ±∞.« less
Thermodynamics of electrolyte solutions in the modified mean spherical approximation
NASA Astrophysics Data System (ADS)
Varela, L. M.; Perez-Rodriguez, M.; Garcia, M.; Mosquera, V.
2000-07-01
The exact Ornstein-Zernike formalism for ionic fluids is seen to be equivalent to the dressed-ion theory (DIT), therefore proving the exact character of this mean-field formalism. The modified mean spherical approximation (MMSA) [Varela et al., J. Chem. Phys. 109, 1930 (1998)] is a modified version of the mean spherical approximation, which corrects some of the deficiencies of the original version of this closure relation in the prediction of the effective screening length. The MMSA effective non-Debye decay length, developed in the framework of the dressed-ion transport theory (DIT) of Kjellander and Mitchell, is an improvement on those of other theoretical and numerical schemes, which include self-consistent second moment approaches, asymptotic expansions, and nonlinear Debye-Hückel approximations. The MMSA screening length is used to analyze thermodynamic magnitudes of the charged fluid such as the internal energy and the osmotic coefficient and the results are seen to fit accurately to hypernetted chain calculations.
Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry.
Umer, Muhammad; Kopp, Wassja A; Leonhard, Kai
2015-12-07
We have calculated the binding enthalpies and entropies of gas phase alcohol clusters from ethanol to 1-decanol. In addition to the monomers, we have investigated dimers, tetramers, and pentamers. Geometries have been obtained at the B3LYP/TZVP level and single point energy calculations have been performed with the Resolution of the Identity-MP2 (RIMP2) method and basis set limit extrapolation using aug-cc-pVTZ and aug-cc-pVQZ basis sets. Thermochemistry is calculated with decoupled hindered rotor treatment for large amplitude motions. The results show three points: First, it is more accurate to transfer the rigid-rotor harmonic oscillator entropies from propanol to longer alcohols than to compute them with an ultra-fine grid and tight geometry convergence criteria. Second, the computational effort can be reduced considerably by using dimerization energies of longer alcohols at density functional theory (B3LYP) level plus a RIMP2 correction obtained from 1-propanol. This approximation yields results almost with the same accuracy as RIMP2 - both methods differ for 1-decanol only 0.4 kJ/mol. Third, the entropy of dimerization including the hindered rotation contribution is converged at 1-propanol with respect to chain length. This allows for a transfer of hindered rotation contributions from smaller alcohols to longer ones which reduces the required computational and man power considerably.
Development of highly accurate approximate scheme for computing the charge transfer integral
NASA Astrophysics Data System (ADS)
Pershin, Anton; Szalay, Péter G.
2015-08-01
The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, it was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the "exact" scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the "exact" calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.
Development of highly accurate approximate scheme for computing the charge transfer integral.
Pershin, Anton; Szalay, Péter G
2015-08-21
The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, it was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the "exact" scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the "exact" calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.
Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry
NASA Astrophysics Data System (ADS)
Umer, Muhammad; Kopp, Wassja A.; Leonhard, Kai
2015-12-01
We have calculated the binding enthalpies and entropies of gas phase alcohol clusters from ethanol to 1-decanol. In addition to the monomers, we have investigated dimers, tetramers, and pentamers. Geometries have been obtained at the B3LYP/TZVP level and single point energy calculations have been performed with the Resolution of the Identity-MP2 (RIMP2) method and basis set limit extrapolation using aug-cc-pVTZ and aug-cc-pVQZ basis sets. Thermochemistry is calculated with decoupled hindered rotor treatment for large amplitude motions. The results show three points: First, it is more accurate to transfer the rigid-rotor harmonic oscillator entropies from propanol to longer alcohols than to compute them with an ultra-fine grid and tight geometry convergence criteria. Second, the computational effort can be reduced considerably by using dimerization energies of longer alcohols at density functional theory (B3LYP) level plus a RIMP2 correction obtained from 1-propanol. This approximation yields results almost with the same accuracy as RIMP2 — both methods differ for 1-decanol only 0.4 kJ/mol. Third, the entropy of dimerization including the hindered rotation contribution is converged at 1-propanol with respect to chain length. This allows for a transfer of hindered rotation contributions from smaller alcohols to longer ones which reduces the required computational and man power considerably.
Development of highly accurate approximate scheme for computing the charge transfer integral
Pershin, Anton; Szalay, Péter G.
2015-08-21
The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, it was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the “exact” scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the “exact” calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.
Exact and Approximate Stability of Solutions to Traveling Salesman Problems.
Niendorf, Moritz; Girard, Anouck R
2017-01-17
This paper presents the stability analysis of an optimal tour for the symmetric traveling salesman problem (TSP) by obtaining stability regions. The stability region of an optimal tour is the set of all cost changes for which that solution remains optimal and can be understood as the margin of optimality for a solution with respect to perturbations in the problem data. It is known that it is not possible to test in polynomial time whether an optimal tour remains optimal after the cost of an arbitrary set of edges changes. Therefore, this paper develops tractable methods to obtain under and over approximations of stability regions based on neighborhoods and relaxations. The application of the results to the two-neighborhood and the minimum 1 tree (M1T) relaxation are discussed in detail. For Euclidean TSPs, stability regions with respect to vertex location perturbations and the notion of safe radii and location criticalities are introduced. Benefits of this paper include insight into robustness properties of tours, minimum spanning trees, M1Ts, and fast methods to evaluate optimality after perturbations occur. Numerical examples are given to demonstrate the methods and achievable approximation quality.
Approximate explicit analytic solution of the Elenbaas-Heller equation
NASA Astrophysics Data System (ADS)
Liao, Meng-Ran; Li, Hui; Xia, Wei-Dong
2016-08-01
The Elenbaas-Heller equation describing the temperature field of a cylindrically symmetrical non-radiative electric arc has been solved, and approximate explicit analytic solutions are obtained. The radial distributions of the heat-flux potential and the electrical conductivity have been figured out briefly by using some special simplification techniques. The relations between both the core heat-flux potential and the electric field with the total arc current have also been given in several easy explicit formulas. Besides, the special voltage-ampere characteristic of electric arcs is explained intuitionally by a simple expression involving the Lambert W-function. The analyses also provide a preliminary estimation of the Joule heating per unit length, which has been verified in previous investigations. Helium arc is used to examine the theories, and the results agree well with the numerical computations.
Parametric study of the Orbiter rollout using an approximate solution
NASA Technical Reports Server (NTRS)
Garland, B. J.
1979-01-01
An approximate solution to the motion of the Orbiter during rollout is used to perform a parametric study of the rollout distance required by the Orbiter. The study considers the maximum expected dispersions in the landing speed and the touchdown point. These dispersions are assumed to be correlated so that a fast landing occurs before the nominal touchdown point. The maximum rollout distance is required by the maximum landing speed with a 10 knot tailwind and the center of mass at the forward limit of its longitudinal travel. The maximum weight that can be stopped within 15,000 feet on a hot day at Kennedy Space Center is 248,800 pounds. The energy absorbed by the brakes would exceed the limit for reuse of the brakes.
Polynomial-based approximate solutions to the Boussinesq equation near a well
NASA Astrophysics Data System (ADS)
Telyakovskiy, Aleksey S.; Kurita, Satoko; Allen, Myron B.
2016-10-01
This paper presents a method for constructing polynomial-based approximate solutions to the Boussinesq equation with cylindrical symmetry. This equation models water injection at a single well in an unconfined aquifer; as a sample problem we examine recharge of an initially empty aquifer. For certain injection regimes it is possible to introduce similarity variables, reducing the original problem to a boundary-value problem for an ordinary differential equation. The approximate solutions introduced here incorporate both a singular part to model the behavior near the well and a polynomial part to model the behavior in the far field. Although the nonlinearity of the problem prevents decoupling of the singular and polynomial parts, the paper presents an approach for calculating the solution based on its spatial moments. This approach yields closed-form expressions for the position of the wetting front and for the form of the phreatic surface. Comparison with a highly accurate numerical solution verifies the accuracy of the newly derived approximate solutions.
Zaslawsky, M.; Kennedy, W.N.
1992-09-30
Mathematical solutions to the problem consisting of a partially-full waste tank subjected to seismic loading, embedded in soil, is classically difficult in that one has to address: soil-structure interaction, fluid-structure interaction, non-linear behavior of material, dynamic effects. Separating the problem and applying numerous assumptions will yield approximate solutions. This paper explores methods for generating these solutions accurately.
NASA Astrophysics Data System (ADS)
Gu, S.
2016-08-01
Despite its low accuracy and consistency, growing degree days (GDD) has been widely used to approximate growing heat summation (GHS) for regional classification and phenological prediction. GDD is usually calculated from the mean of daily minimum and maximum temperatures (GDDmm) above a growing base temperature ( T gb). To determine approximation errors and accuracy, daily and cumulative GDDmm was compared to GDD based on daily average temperature (GDDavg), growing degree hours (GDH) based on hourly temperatures, and growing degree minutes (GDM) based on minute-by-minute temperatures. Finite error, due to the difference between measured and true temperatures above T gb is large in GDDmm but is negligible in GDDavg, GDH, and GDM, depending only upon the number of measured temperatures used for daily approximation. Hidden negative error, due to the temperatures below T gb when being averaged for approximation intervals larger than measuring interval, is large in GDDmm and GDDavg but is negligible in GDH and GDM. Both GDH and GDM improve GHS approximation accuracy over GDDmm or GDDavg by summation of multiple integration rectangles to reduce both finite and hidden negative errors. GDH is proposed as the standardized GHS approximation protocol, providing adequate accuracy and high precision independent upon T gb while requiring simple data recording and processing.
A program for accurate solutions of two-electron atoms
NASA Astrophysics Data System (ADS)
Edvardsson, Sverker; Åberg, Daniel; Uddholm, Per
2005-02-01
We present a comprehensible computer program capable of treating non-relativistic ground and excited states for a two-electron atom having infinite nuclear mass. An iterative approach based on the implicitly restarted Arnoldi method (IRAM) is employed. The Hamiltonian matrix is never explicitly computed. Instead the action of the Hamiltonian operator on discrete pair functions is implemented. The finite difference method is applied and subsequent extrapolations gives the continuous grid result. The program is written in C and is highly optimized. All computations are made in double precision. Despite this relatively low degree of floating point precision (48 digits are not uncommon), the accuracy in the results can reach about 10 significant figures. Both serial and parallel versions are provided. The parallel program is particularly suitable for shared memory machines such as the Sun Starcat series. The serial version is simple to compile and should run on any platform. Program summaryTitle of program: corr2el Catalogue identifier: ADUX Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUX Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Distribution format: tar.gz Computer for which the program is designed and others on which it has been tested: Computers: Sun Fire 15K StarCat, Sun Ultra SPARC III, PC Operating systems or monitors under which the program has been tested: Sun Solaris 9, Linux Programming language used: ANSI C Memory required to execute with typical data: 3 Mwords or more No. bits in a word: 32 No. processors used: arbitrary Has the code been vectorized or parallelized: parallelized Number of lines in distributed program, including test data, etc.:5885 Number of bytes in distributed program, including test data, etc.: 26 199 Nature of physical problem: The Schrödinger equation for two-electron atoms is solved using finite differences. Method of solution: An iterative eigenvalue-solver that requires only
NASA Astrophysics Data System (ADS)
Mathias, Simon A.; Moutsopoulos, Konstantinos N.
2016-07-01
Understanding the hydraulics around injection and production wells in unconfined aquifers associated with rainwater and reclaimed water aquifer storage schemes is an issue of increasing importance. Much work has been done previously to understand the mathematics associated with Darcy's law in this context. However, groundwater flow velocities around injection and production wells are likely to be sufficiently large such as to induce significant non-Darcy effects. This article presents a mathematical analysis to look at Forchheimer's equation in the context of water injection and water production in unconfined aquifers. Three different approximate solutions are derived using quasi-steady-state assumptions and the method of matched asymptotic expansion. The resulting approximate solutions are shown to be accurate for a wide range of practical scenarios by comparison with a finite difference solution to the full problem of concern. The approximate solutions have led to an improved understanding of the flow dynamics. They can also be used as verification tools for future numerical models in this context.
Trace hydrazines in aqueous solutions accurately determined by gas chromatography
NASA Technical Reports Server (NTRS)
Welz, E. A., Jr.
1967-01-01
Trace amounts of hydrazines in aqueous solutions can be determined by using polythyleneimine /PEI/ in conjunction with the gas chromatographic column. The PEI specifically retains water without altering the separability or elution order of the hydrazine and associated constituents.
Bonetto, Paola; Qi, Jinyi; Leahy, Richard M.
1999-10-01
We describe a method for computing linear observer statistics for maximum a posteriori (MAP) reconstructions of PET images. The method is based on a theoretical approximation for the mean and covariance of MAP reconstructions. In particular, we derive here a closed form for the channelized Hotelling observer (CHO) statistic applied to 2D MAP images. We show reasonably good correspondence between these theoretical results and Monte Carlo studies. The accuracy and low computational cost of the approximation allow us to analyze the observer performance over a wide range of operating conditions and parameter settings for the MAP reconstruction algorithm.
Highly accurate boronimeter assay of concentrated boric acid solutions
Ball, R.M. )
1992-01-01
The Random-Walk Boronimeter has successfully been used as an on-line indicator of boric acid concentration in an operating commercial pressurized water reactor. The principle has been adapted for measurement of discrete samples to high accuracy and to concentrations up to 6000 ppm natural boron in light water. Boric acid concentration in an aqueous solution is a necessary measurement in many nuclear power plants, particularly those that use boric acid dissolved in the reactor coolant as a reactivity control system. Other nuclear plants use a high-concentration boric acid solution as a backup shutdown system. Such a shutdown system depends on rapid injection of the solution and frequent surveillance of the fluid to ensure the presence of the neutron absorber. The two methods typically used to measure boric acid are the chemical and the physical methods. The chemical method uses titration to determine the ionic concentration of the BO[sub 3] ions and infers the boron concentration. The physical method uses the attenuation of neutrons by the solution and infers the boron concentration from the neutron absorption properties. This paper describes the Random-Walk Boronimeter configured to measure discrete samples to high accuracy and high concentration.
Dkp Equation Under a Vector HULTHÉN-TYPE Potential:. AN Approximate Solution
NASA Astrophysics Data System (ADS)
Zarrinkamar, S.; Rajabi, A. A.; Rahimov, H.; Hassanabadi, H.
Approximate analytical solutions of Duffin-Kemmer-Petiau equation are obtained for a vector Hulthén potential. The solutions are reported for any J-state using an elegant approximation and methodology of supersymmetry quantum mechanics.
Convergence to approximate solutions and perturbation resilience of iterative algorithms
NASA Astrophysics Data System (ADS)
Reich, Simeon; Zaslavski, Alexander J.
2017-04-01
We first consider nonexpansive self-mappings of a metric space and study the asymptotic behavior of their inexact orbits. We then apply our results to the analysis of iterative methods for finding approximate fixed points of nonexpansive mappings and approximate zeros of monotone operators.
Marelli, Damián; Baumgartner, Robert; Majdak, Piotr
2015-01-01
Head-related transfer functions (HRTFs) describe the acoustic filtering of incoming sounds by the human morphology and are essential for listeners to localize sound sources in virtual auditory displays. Since rendering complex virtual scenes is computationally demanding, we propose four algorithms for efficiently representing HRTFs in subbands, i.e., as an analysis filterbank (FB) followed by a transfer matrix and a synthesis FB. All four algorithms use sparse approximation procedures to minimize the computational complexity while maintaining perceptually relevant HRTF properties. The first two algorithms separately optimize the complexity of the transfer matrix associated to each HRTF for fixed FBs. The other two algorithms jointly optimize the FBs and transfer matrices for complete HRTF sets by two variants. The first variant aims at minimizing the complexity of the transfer matrices, while the second one does it for the FBs. Numerical experiments investigate the latency-complexity trade-off and show that the proposed methods offer significant computational savings when compared with other available approaches. Psychoacoustic localization experiments were modeled and conducted to find a reasonable approximation tolerance so that no significant localization performance degradation was introduced by the subband representation. PMID:26681930
Solution to spurious bands and spurious real solutions in the envelope-function approximation
NASA Astrophysics Data System (ADS)
Szmulowicz, Frank
2005-06-01
The envelope-function approximation (EFA) can suffer from the appearance of spurious bands and below-barrier propagating (nonnormalizable) wave functions whose origin are the spurious real solutions kS of the inverse kzvsE(k‖,kz) problem in the k•p theory for coupled valence-conduction band manifolds. However, in the standard EFA, kS solutions are required mathematically in the construction of the envelope function in order to satisfy boundary conditions (BC’s). Here, it is reasoned that the effect of spurious real solutions should not depend on variations in interface positions smaller than the distance between interface atoms. Away from interfaces, coherent superpositions of spurious real solutions that satisfy BC’s for interface boundaries varying on the scale of kS-1 (about 1 Å—i.e., less than a typical interface width or the physical precision of defining an interface) are shown to suffer a total destructive interference. In the interfacial region, the rapid oscillations of spurious solutions carry no physical information, so they can be replaced with exponentials that decay within the oscillation period of the spurious real solutions so that spurious bands and nonnormalizability are eliminated. The resulting envelope functions remain continuous across interfaces The present solution holds for any number of bands, any order of k•p theory, and is also applicable to the EFA with generalized BC’s.
NASA Astrophysics Data System (ADS)
Lin, Xue-lei; Lu, Xin; Ng, Micheal K.; Sun, Hai-Wei
2016-10-01
A fast accurate approximation method with multigrid solver is proposed to solve a two-dimensional fractional sub-diffusion equation. Using the finite difference discretization of fractional time derivative, a block lower triangular Toeplitz matrix is obtained where each main diagonal block contains a two-dimensional matrix for the Laplacian operator. Our idea is to make use of the block ɛ-circulant approximation via fast Fourier transforms, so that the resulting task is to solve a block diagonal system, where each diagonal block matrix is the sum of a complex scalar times the identity matrix and a Laplacian matrix. We show that the accuracy of the approximation scheme is of O (ɛ). Because of the special diagonal block structure, we employ the multigrid method to solve the resulting linear systems. The convergence of the multigrid method is studied. Numerical examples are presented to illustrate the accuracy of the proposed approximation scheme and the efficiency of the proposed solver.
Accurate integral equation theory for the central force model of liquid water and ionic solutions
NASA Astrophysics Data System (ADS)
Ichiye, Toshiko; Haymet, A. D. J.
1988-10-01
The atom-atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used to solve the Ornstein-Zernike equation. This scheme combines the renormalization methods of Allnatt, and Rossky and Friedman with an extension of the trigonometric basis-set solution of Labik and co-workers. Second, by adding approximate ``bridge'' functions to the hypernetted-chain (HNC) integral equation, we have obtained predictions for liquid water in which the hydrogen bond length and number are in good agreement with ``exact'' computer simulations of the same model force laws. In addition, for dilute ionic solutions, the ion-oxygen and ion-hydrogen coordination numbers display both the physically correct stoichiometry and good agreement with earlier simulations. These results represent a measurable improvement over both a previous HNC solution of the central force model and the ex-RISM integral equation solutions for the TIPS and other rigid molecule models of water.
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.
NASA Astrophysics Data System (ADS)
Ghanbarian, Behzad; Daigle, Hugh; Hunt, Allen G.; Ewing, Robert P.; Sahimi, Muhammad
2015-01-01
Understanding and accurate prediction of gas or liquid phase (solute) diffusion are essential to accurate prediction of contaminant transport in partially saturated porous media. In this study, we propose analytical equations, using concepts from percolation theory and the Effective Medium Approximation (EMA) to model the saturation dependence of both gas and solute diffusion in porous media. The predictions of our theoretical approach agree well with the results of nine lattice Boltzmann simulations. We find that the universal quadratic scaling predicted by percolation theory, combined with the universal linear scaling predicted by the EMA, describes diffusion in porous media with both relatively broad and extremely narrow pore size distributions.
Hössjer, Ola; Tyvand, Peder A; Miloh, Touvia
2016-02-01
The classical Kimura solution of the diffusion equation is investigated for a haploid random mating (Wright-Fisher) model, with one-way mutations and initial-value specified by the founder population. The validity of the transient diffusion solution is checked by exact Markov chain computations, using a Jordan decomposition of the transition matrix. The conclusion is that the one-way diffusion model mostly works well, although the rate of convergence depends on the initial allele frequency and the mutation rate. The diffusion approximation is poor for mutation rates so low that the non-fixation boundary is regular. When this happens we perturb the diffusion solution around the non-fixation boundary and obtain a more accurate approximation that takes quasi-fixation of the mutant allele into account. The main application is to quantify how fast a specific genetic variant of the infinite alleles model is lost. We also discuss extensions of the quasi-fixation approach to other models with small mutation rates.
Cone Characterizations of Approximate Solutions in Real-Vector Optimization
2005-10-01
Journal of Mathematical Analysis and Applications , 198(1):248–261. Loridan, P. (1984). ²-solutions in vector minimization problems. Journal of...elements of sets in partially ordered vector spaces. Journal of Mathematical Analysis and Applications , 239(2):427–439. Luenberger, D. G. (1969...via exact penalty functions. Journal of Mathematical Analysis and Applications , 187(1):296–305.
NASA Astrophysics Data System (ADS)
Lin, Yezhi; Liu, Yinping; Li, Zhibin
2012-01-01
The Adomian decomposition method (ADM) is one of the most effective methods for constructing analytic approximate solutions of nonlinear differential equations. In this paper, based on the new definition of the Adomian polynomials, and the two-step Adomian decomposition method (TSADM) combined with the Padé technique, a new algorithm is proposed to construct accurate analytic approximations of nonlinear differential equations with initial conditions. Furthermore, a MAPLE package is developed, which is user-friendly and efficient. One only needs to input a system, initial conditions and several necessary parameters, then our package will automatically deliver analytic approximate solutions within a few seconds. Several different types of examples are given to illustrate the validity of the package. Our program provides a helpful and easy-to-use tool in science and engineering to deal with initial value problems. Program summaryProgram title: NAPA Catalogue identifier: AEJZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4060 No. of bytes in distributed program, including test data, etc.: 113 498 Distribution format: tar.gz Programming language: MAPLE R13 Computer: PC Operating system: Windows XP/7 RAM: 2 Gbytes Classification: 4.3 Nature of problem: Solve nonlinear differential equations with initial conditions. Solution method: Adomian decomposition method and Padé technique. Running time: Seconds at most in routine uses of the program. Special tasks may take up to some minutes.
Method of approximation of the weak solution of elasticity problems
NASA Astrophysics Data System (ADS)
Anoufriev, Igor E.; Petukhov, Leonid V.
1999-05-01
Let tT be a bounded 3D domain with Lipschitz boundary (Gamma) , (sigma) equals (pi) R 2 is a prescribed displacement on (Gamma) (volume forces are absent). We denote by A(u,v) equals integral(Omega ) L(epsilon) (u) (DOT) (epsilon) (v) dx bilinear form corresponding to the first elasticity problem where L is a tensor of Hooke's law written in the tensor form (sigma) equals L(epsilon) (isotropic case will be the subject of consideration) and by V a subspace of Sobolev space W21((Omega) ,R3) that is V equals {v equalsV W21((Omega) ,R3) v equals 0 on (Gamma) }. We assume that gi equalsV W21/2((Gamma) ) and A(u,v) is V-elliptic bilinear form. A weak solution of the first elasticity problem is a vector- valued function.
A graph-based approach for the approximate solution of the chemical master equation.
Basile, Raffaele; Grima, Ramon; Popović, Nikola
2013-10-01
The chemical master equation (CME) represents the accepted stochastic description of chemical reaction kinetics in mesoscopic systems. As its exact solution—which gives the corresponding probability density function—is possible only in very simple cases; there is a clear need for approximation techniques. Here, we propose a novel perturbative three-step approach, which draws heavily on graph theory: (i) we expand the eigenvalues of the transition state matrix in the CME as a series in a nondimensional parameter that depends on the reaction rates and the reaction volume; (ii) we derive an analogous series for the corresponding eigenvectors via a graph-based algorithm; (iii) we combine the resulting expansions into an approximate solution to the CME. We illustrate our approach by applying it to a reversible dimerization reaction; then we formulate a set of conditions, which ensure its applicability to more general reaction networks, and we verify those conditions for two common catalytic mechanisms. Comparing our results with the linear-noise approximation (LNA), we find that our methodology is consistently more accurate for sufficiently small values of the nondimensional parameter. This superior accuracy is particularly evident in scenarios characterized by small molecule numbers, which are typical of conditions inside biological cells.
NASA Technical Reports Server (NTRS)
Hagstrom, Thomas; Hariharan, S. I.; Maccamy, R. C.
1993-01-01
We consider the solution of scattering problems for the wave equation using approximate boundary conditions at artificial boundaries. These conditions are explicitly viewed as approximations to an exact boundary condition satisfied by the solution on the unbounded domain. We study the short and long term behavior of the error. It is provided that, in two space dimensions, no local in time, constant coefficient boundary operator can lead to accurate results uniformly in time for the class of problems we consider. A variable coefficient operator is developed which attains better accuracy (uniformly in time) than is possible with constant coefficient approximations. The theory is illustrated by numerical examples. We also analyze the proposed boundary conditions using energy methods, leading to asymptotically correct error bounds.
Approximate solution to the bidomain equations for electrocardiogram problems
NASA Astrophysics Data System (ADS)
Patel, Salil G.; Roth, Bradley J.
2005-11-01
Simulating the electrocardiogram requires specifying the transmembrane potential distribution within the heart and calculating the potential on the surface of the body. Often, such calculations are based on the bidomain model of cardiac tissue. A subtle but fundamental problem arises when considering the boundary between the cardiac tissue and the surrounding volume conductor. In general, one finds that two potentials—the extracellular potential in the tissue and the potential in the surrounding bath—obey three boundary conditions, implying that the potentials are overdetermined. In this paper, we derive a general method for handling bidomain boundary conditions that eliminates this problem. The gist of the method is that we add an additional term to the transmembrane potential that falls exponentially with depth into the tissue. The purpose of this term is to satisfy the third boundary condition. Then, we take the limit as the length constant associated with this extra term goes to zero. Our result is two boundary conditions that approximately account for the full set of three boundary conditions at the tissue surface.
NASA Astrophysics Data System (ADS)
Lai, Xian-Jing; Cai, Xiao-Ou
2010-09-01
In this paper, the decomposition method is implemented for solving the bidirectional Sawada- Kotera (bSK) equation with two kinds of initial conditions. As a result, the Adomian polynomials have been calculated and the approximate and exact solutions of the bSK equation are obtained by means of Maple, such as solitary wave solutions, doubly-periodic solutions, two-soliton solutions. Moreover, we compare the approximate solution with the exact solution in a table and analyze the absolute error and the relative error. The results reported in this article provide further evidence of the usefulness of the Adomian decomposition method for obtaining solutions of nonlinear problems
Approximate analytic solutions of stagnation point flow in a porous medium
NASA Astrophysics Data System (ADS)
Kumaran, V.; Tamizharasi, R.; Vajravelu, K.
2009-06-01
An efficient and new implicit perturbation technique is used to obtain approximate analytical series solution of Brinkmann equation governing the two-dimensional stagnation point flow in a porous medium. Analytical approximate solution of the classical two-dimensional stagnation point flow is obtained as a limiting case. Also, it is shown that the obtained higher order series solutions agree well with the computed numerical solutions.
A More Accurate Solution to the Elastic-Plastic Problem of Pressurized Thick-Walled Cylinders
1985-02-01
ACCURATE SOLUTION TO THE ELASTIC- PLASTIC PROBLEM OF PRESSURIZED THICK-WALLED CYLINDERS S. TYPE OF REPORT 4’ PERIOD COVERED Final 8. PERFORMING...o £ ) A MORE ACCURATE SOLUTION TO THE ELASTIC- PLASTIC PROBLEM OF PREr SURIZED THICK-WALLED CYLINDERS < • Peter C. T. Chen U.S. Army Armament...Watervllet, NY 12189 I iJSTRACT. A new method has been developed for solving the partially plastic problems of thlc’ -walled cylinders made of strain
NASA Astrophysics Data System (ADS)
Bause, Markus
2008-02-01
In this work we study mixed finite element approximations of Richards' equation for simulating variably saturated subsurface flow and simultaneous reactive solute transport. Whereas higher order schemes have proved their ability to approximate reliably reactive solute transport (cf., e.g. [Bause M, Knabner P. Numerical simulation of contaminant biodegradation by higher order methods and adaptive time stepping. Comput Visual Sci 7;2004:61-78]), the Raviart- Thomas mixed finite element method ( RT0) with a first order accurate flux approximation is popular for computing the underlying water flow field (cf. [Bause M, Knabner P. Computation of variably saturated subsurface flow by adaptive mixed hybrid finite element methods. Adv Water Resour 27;2004:565-581, Farthing MW, Kees CE, Miller CT. Mixed finite element methods and higher order temporal approximations for variably saturated groundwater flow. Adv Water Resour 26;2003:373-394, Starke G. Least-squares mixed finite element solution of variably saturated subsurface flow problems. SIAM J Sci Comput 21;2000:1869-1885, Younes A, Mosé R, Ackerer P, Chavent G. A new formulation of the mixed finite element method for solving elliptic and parabolic PDE with triangular elements. J Comp Phys 149;1999:148-167, Woodward CS, Dawson CN. Analysis of expanded mixed finite element methods for a nonlinear parabolic equation modeling flow into variably saturated porous media. SIAM J Numer Anal 37;2000:701-724]). This combination might be non-optimal. Higher order techniques could increase the accuracy of the flow field calculation and thereby improve the prediction of the solute transport. Here, we analyse the application of the Brezzi- Douglas- Marini element ( BDM1) with a second order accurate flux approximation to elliptic, parabolic and degenerate problems whose solutions lack the regularity that is assumed in optimal order error analyses. For the flow field calculation a superiority of the BDM1 approach to the RT0 one is
NASA Astrophysics Data System (ADS)
El-Diasty, M.
2014-11-01
An accurate heading solution is required for many applications and it can be achieved by high grade (high cost) gyroscopes (gyros) which may not be suitable for such applications. Micro-Electro Mechanical Systems-based (MEMS) is an emerging technology, which has the potential of providing heading solution using a low cost MEMS-based gyro. However, MEMS-gyro-based heading solution drifts significantly over time. The heading solution can also be estimated using MEMS-based magnetometer by measuring the horizontal components of the Earth magnetic field. The MEMS-magnetometer-based heading solution does not drift over time, but are contaminated by high level of noise and may be disturbed by the presence of magnetic field sources such as metal objects. This paper proposed an accurate heading estimation procedure based on the integration of MEMS-based gyro and magnetometer measurements that correct gyro and magnetometer measurements where gyro angular rates of changes are estimated using magnetometer measurements and then integrated with the measured gyro angular rates of changes with a robust filter to estimate the heading. The proposed integration solution is implemented using two data sets; one was conducted in static mode without magnetic disturbances and the second was conducted in kinematic mode with magnetic disturbances. The results showed that the proposed integrated heading solution provides accurate, smoothed and undisturbed solution when compared with magnetometerbased and gyro-based heading solutions.
Tian, Lian; Henningsen, Joseph; Salick, Max R.; Crone, Wendy C.; Gunderson, McLean; Dailey, Seth H.; Chesler, Naomi C.
2015-01-01
The mechanical properties of vascular tissues affect hemodynamics and can alter disease progression. The uniaxial tensile test is a simple and effective method for determining the stress-strain relationship in arterial tissue ex vivo. To enable calculation of strain, stretch can be measured directly with image tracking of markers on the tissue or indirectly from the distance between the grips used to hold the specimen. While the imaging technique is generally considered more accurate, it also requires more analysis, and the grip distance method is more widely used. The purpose of this study is to compare the stretch of the testing specimen calculated from the grip distance method to that obtained from the imaging method for canine descending aortas and large proximal pulmonary arteries. Our results showed a significant difference in stretch between the two methods; however, this difference was consistently less than 2%. Therefore, the grip distance method is an accurate approximation of the stretch in large elastic arteries in the uniaxial tensile test. PMID:25881308
Large deflection of clamped circular plate and accuracy of its approximate analytical solutions
NASA Astrophysics Data System (ADS)
Zhang, Yin
2016-02-01
A different set of governing equations on the large deflection of plates are derived by the principle of virtual work (PVW), which also leads to a different set of boundary conditions. Boundary conditions play an important role in determining the computation accuracy of the large deflection of plates. Our boundary conditions are shown to be more appropriate by analyzing their difference with the previous ones. The accuracy of approximate analytical solutions is important to the bulge/blister tests and the application of various sensors with the plate structure. Different approximate analytical solutions are presented and their accuracies are evaluated by comparing them with the numerical results. The error sources are also analyzed. A new approximate analytical solution is proposed and shown to have a better approximation. The approximate analytical solution offers a much simpler and more direct framework to study the plate-membrane transition behavior of deflection as compared with the previous approaches of complex numerical integration.
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.
İbiş, Birol
2014-01-01
This paper aims to obtain the approximate solution of time-fractional advection-dispersion equation (FADE) involving Jumarie's modification of Riemann-Liouville derivative by the fractional variational iteration method (FVIM). FVIM provides an analytical approximate solution in the form of a convergent series. Some examples are given and the results indicate that the FVIM is of high accuracy, more efficient, and more convenient for solving time FADEs. PMID:24578662
Logical gaps in the approximate solutions of the social learning game and an exact solution.
Dai, Wenjie; Wang, Xin; Di, Zengru; Wu, Jinshan
2014-01-01
After the social learning models were proposed, finding solutions to the games becomes a well-defined mathematical question. However, almost all papers on the games and their applications are based on solutions built either upon an ad-hoc argument or a twisted Bayesian analysis of the games. Here, we present logical gaps in those solutions and offer an exact solution of our own. We also introduce a minor extension to the original game so that not only logical differences but also differences in action outcomes among those solutions become visible.
The convergence rate of approximate solutions for nonlinear scalar conservation laws
NASA Technical Reports Server (NTRS)
Nessyahu, Haim; Tadmor, Eitan
1991-01-01
The convergence rate is discussed of approximate solutions for the nonlinear scalar conservation law. The linear convergence theory is extended into a weak regime. The extension is based on the usual two ingredients of stability and consistency. On the one hand, the counterexamples show that one must strengthen the linearized L(sup 2)-stability requirement. It is assumed that the approximate solutions are Lip(sup +)-stable in the sense that they satisfy a one-sided Lipschitz condition, in agreement with Oleinik's E-condition for the entropy solution. On the other hand, the lack of smoothness requires to weaken the consistency requirement, which is measured in the Lip'-(semi)norm. It is proved for Lip(sup +)-stable approximate solutions, that their Lip'convergence rate to the entropy solution is of the same order as their Lip'-consistency. The Lip'-convergence rate is then converted into stronger L(sup p) convergence rate estimates.
The convergence rate of approximate solutions for nonlinear scalar conservation laws. Final Report
Nessyahu, HAIM; Tadmor, EITAN.
1991-07-01
The convergence rate is discussed of approximate solutions for the nonlinear scalar conservation law. The linear convergence theory is extended into a weak regime. The extension is based on the usual two ingredients of stability and consistency. On the one hand, the counterexamples show that one must strengthen the linearized L{sup 2}-stability requirement. It is assumed that the approximate solutions are Lip{sup +}-stable in the sense that they satisfy a one-sided Lipschitz condition, in agreement with Oleinik's E-condition for the entropy solution. On the other hand, the lack of smoothness requires to weaken the consistency requirement, which is measured in the Lip'-(semi)norm. It is proved for Lip{sup +}-stable approximate solutions, that their Lip'convergence rate to the entropy solution is of the same order as their Lip'-consistency. The Lip'-convergence rate is then converted into stronger L{sup p} convergence rate estimates.
NASA Astrophysics Data System (ADS)
Ho, Kung-Chu; Su, Vin-Cent; Huang, Da-Yo; Lee, Ming-Lun; Chou, Nai-Kuan; Kuan, Chieh-Hsiung
2017-01-01
This paper reports the investigation of strong electrolytic solutions operated in low frequency regime through an accurate electrical impedance method realized with a specific microfluidic device and high resolution instruments. Experimental results show the better repeatability and accuracy of the proposed impedance method. Moreover, all electrolytic solutions appear the so-called relaxation frequency at each peak value of dielectric loss due to relaxing total polarization inside the device. The relaxation frequency of concentrated electrolytes becomes higher owing to the stronger total polarization behavior coming from the higher conductivity as well as the lower resistance in the electrolytic solutions.
Fall with Linear Drag and Wien's Displacement Law: Approximate Solution and Lambert Function
ERIC Educational Resources Information Center
Vial, Alexandre
2012-01-01
We present an approximate solution for the downward time of travel in the case of a mass falling with a linear drag force. We show how a quasi-analytical solution implying the Lambert function can be found. We also show that solving the previous problem is equivalent to the search for Wien's displacement law. These results can be of interest for…
Comment on ``Approximate solution of the hydrogenlike atoms in intense laser radiation''
NASA Astrophysics Data System (ADS)
Mittleman, Marvin H.
1991-11-01
Rashid [Phys. Rev. A 40, 4242 (1989)] proposes an approximate solution for the relativistic hydrogen atom in a laser field. The error he quotes is such that the solution becomes exact in the nonrelativistic limit. It is shown here to be in error.
Approximate analytical solution to the Boussinesq equation with a sloping water-land boundary
NASA Astrophysics Data System (ADS)
Tang, Yuehao; Jiang, Qinghui; Zhou, Chuangbing
2016-04-01
An approximate solution is presented to the 1-D Boussinesq equation (BEQ) characterizing transient groundwater flow in an unconfined aquifer subject to a constant water variation at the sloping water-land boundary. The flow equation is decomposed to a linearized BEQ and a head correction equation. The linearized BEQ is solved using a Laplace transform. By means of the frozen-coefficient technique and Gauss function method, the approximate solution for the head correction equation can be obtained, which is further simplified to a closed-form expression under the condition of local energy equilibrium. The solutions of the linearized and head correction equations are discussed from physical concepts. Especially for the head correction equation, the well posedness of the approximate solution obtained by the frozen-coefficient method is verified to demonstrate its boundedness, which can be further embodied as the upper and lower error bounds to the exact solution of the head correction by statistical analysis. The advantage of this approximate solution is in its simplicity while preserving the inherent nonlinearity of the physical phenomenon. Comparisons between the analytical and numerical solutions of the BEQ validate that the approximation method can achieve desirable precisions, even in the cases with strong nonlinearity. The proposed approximate solution is applied to various hydrological problems, in which the algebraic expressions that quantify the water flow processes are derived from its basic solutions. The results are useful for the quantification of stream-aquifer exchange flow rates, aquifer response due to the sudden reservoir release, bank storage and depletion, and front position and propagation speed.
A novel numerical technique to obtain an accurate solution to the Thomas-Fermi equation
NASA Astrophysics Data System (ADS)
Parand, Kourosh; Yousefi, Hossein; Delkhosh, Mehdi; Ghaderi, Amin
2016-07-01
In this paper, a new algorithm based on the fractional order of rational Euler functions (FRE) is introduced to study the Thomas-Fermi (TF) model which is a nonlinear singular ordinary differential equation on a semi-infinite interval. This problem, using the quasilinearization method (QLM), converts to the sequence of linear ordinary differential equations to obtain the solution. For the first time, the rational Euler (RE) and the FRE have been made based on Euler polynomials. In addition, the equation will be solved on a semi-infinite domain without truncating it to a finite domain by taking FRE as basic functions for the collocation method. This method reduces the solution of this problem to the solution of a system of algebraic equations. We demonstrated that the new proposed algorithm is efficient for obtaining the value of y'(0) , y(x) and y'(x) . Comparison with some numerical and analytical solutions shows that the present solution is highly accurate.
Zhang, Du; Yang, Weitao
2016-10-13
An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less
Zhang, Du; Yang, Weitao
2016-10-13
An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.
NASA Astrophysics Data System (ADS)
Zhang, Du; Yang, Weitao
2016-10-01
An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K4), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.
NASA Astrophysics Data System (ADS)
Shishkin, G. I.; Shishkina, L. P.
2015-03-01
An initial-boundary value problem is considered for a singularly perturbed parabolic reaction-diffusion equation. For this problem, a technique is developed for constructing higher order accurate difference schemes that converge ɛ-uniformly in the maximum norm (where ɛ is the perturbation parameter multiplying the highest order derivative, ɛ ∈ (0, 1]). A solution decomposition scheme is described in which the grid subproblems for the regular and singular solution components are considered on uniform meshes. The Richardson technique is used to construct a higher order accurate solution decomposition scheme whose solution converges ɛ-uniformly in the maximum norm at a rate of [InlineMediaObject not available: see fulltext.], where N + 1 and N 0 + 1 are the numbers of nodes in uniform meshes in x and t, respectively. Also, a new numerical-analytical Richardson scheme for the solution decomposition method is developed. Relying on the approach proposed, improved difference schemes can be constructed by applying the solution decomposition method and the Richardson extrapolation method when the number of embedded grids is more than two. These schemes converge ɛ-uniformly with an order close to the sixth in x and equal to the third in t.
NASA Technical Reports Server (NTRS)
Batina, John T.
1992-01-01
A time-accurate approximate-factorization (AF) algorithm is described for solution of the three-dimensional unsteady transonic small-disturbance equation. The AF algorithm consists of a time-linearization procedure coupled with a subiteration technique. The algorithm is the basis for the Computational Aeroelasticity Program-Transonic Small Disturbance (CAP-TSD) computer code, which was developed for the analysis of unsteady aerodynamics and aeroelasticity of realistic aircraft configurations. The paper describes details on the governing flow equations and boundary conditions, with an emphasis on documenting the finite-difference formulas of the AF algorithm.
NASA Technical Reports Server (NTRS)
Weston, K. C.; Reynolds, A. C., Jr.; Alikhan, A.; Drago, D. W.
1974-01-01
Numerical solutions for radiative transport in a class of anisotropically scattering materials are presented. Conditions for convergence and divergence of the iterative method are given and supported by computed results. The relation of two flux theories to the equation of radiative transfer for isotropic scattering is discussed. The adequacy of the two flux approach for the reflectance, radiative flux and radiative flux divergence of highly scattering media is evaluated with respect to solutions of the radiative transfer equation.
Approximate solutions of non-linear circular orbit relative motion in curvilinear coordinates
NASA Astrophysics Data System (ADS)
Bombardelli, Claudio; Gonzalo, Juan Luis; Roa, Javier
2017-01-01
A compact, time-explicit, approximate solution of the highly non-linear relative motion in curvilinear coordinates is provided under the assumption of circular orbit for the chief spacecraft. The rather compact, three-dimensional solution is obtained by algebraic manipulation of the individual Keplerian motions in curvilinear, rather than Cartesian coordinates, and provides analytical expressions for the secular, constant and periodic terms of each coordinate as a function of the initial relative motion conditions or relative orbital elements. Numerical test cases are conducted to show that the approximate solution can be effectively employed to extend the classical linear Clohessy-Wiltshire solution to include non-linear relative motion without significant loss of accuracy up to a limit of 0.4-0.45 in eccentricity and 40-45° in relative inclination for the follower. A very simple, quadratic extension of the classical Clohessy-Wiltshire solution in curvilinear coordinates is also presented.
ASYMPTOTICALLY OPTIMAL HIGH-ORDER ACCURATE ALGORITHMS FOR THE SOLUTION OF CERTAIN ELLIPTIC PDEs
Leonid Kunyansky, PhD
2008-11-26
The main goal of the project, "Asymptotically Optimal, High-Order Accurate Algorithms for the Solution of Certain Elliptic PDE's" (DE-FG02-03ER25577) was to develop fast, high-order algorithms for the solution of scattering problems and spectral problems of photonic crystals theory. The results we obtained lie in three areas: (1) asymptotically fast, high-order algorithms for the solution of eigenvalue problems of photonics, (2) fast, high-order algorithms for the solution of acoustic and electromagnetic scattering problems in the inhomogeneous media, and (3) inversion formulas and fast algorithms for the inverse source problem for the acoustic wave equation, with applications to thermo- and opto- acoustic tomography.
NASA Technical Reports Server (NTRS)
Kiris, Cetin; Kwak, Dochan
2001-01-01
Two numerical procedures, one based on artificial compressibility method and the other pressure projection method, are outlined for obtaining time-accurate solutions of the incompressible Navier-Stokes equations. The performance of the two method are compared by obtaining unsteady solutions for the evolution of twin vortices behind a at plate. Calculated results are compared with experimental and other numerical results. For an un- steady ow which requires small physical time step, pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive.
NASA Technical Reports Server (NTRS)
Ito, Kazufumi
1987-01-01
The linear quadratic optimal control problem on infinite time interval for linear time-invariant systems defined on Hilbert spaces is considered. The optimal control is given by a feedback form in terms of solution pi to the associated algebraic Riccati equation (ARE). A Ritz type approximation is used to obtain a sequence pi sup N of finite dimensional approximations of the solution to ARE. A sufficient condition that shows pi sup N converges strongly to pi is obtained. Under this condition, a formula is derived which can be used to obtain a rate of convergence of pi sup N to pi. The results of the Galerkin approximation is demonstrated and applied for parabolic systems and the averaging approximation for hereditary differential systems.
Approximate Similarity Solutions to the Boussinesq and the Porous Medium Equations.
NASA Astrophysics Data System (ADS)
Telyakovskiy, A. S.
2003-12-01
The Boussinesq equation models unconfined groundwater flow under the Dupuit assumpion that the equipotential lines are vertical, making the flowlines horizontal. For certain classes of initial and boundary conditions it is possible to reduce problem to a nonlinear ODE and construct approximate analytical solutions. We extend the approach of Lockington, Parlange, Parlange, and Selker (2000) that constructed quadratic approximate similarity solution for the power-law head boundary condition at the inlet. Our new cubic approximation as the original quadratic approximation preserves the scaling properties of the problem, but it produces much better results. Also, we extend this approach to other types of boundary conditions. Discussed method is rather general and we apply it to the porous medium equation that describes the laminar flow of the polytropic gas through porous media.
Explicit solutions of the radiative transport equation in the P{sub 3} approximation
Liemert, André Kienle, Alwin
2014-11-01
Purpose: Explicit solutions of the monoenergetic radiative transport equation in the P{sub 3} approximation have been derived which can be evaluated with nearly the same computational effort as needed for solving the standard diffusion equation (DE). In detail, the authors considered the important case of a semi-infinite medium which is illuminated by a collimated beam of light. Methods: A combination of the classic spherical harmonics method and the recently developed method of rotated reference frames is used for solving the P{sub 3} equations in closed form. Results: The derived solutions are illustrated and compared to exact solutions of the radiative transport equation obtained via the Monte Carlo (MC) method as well as with other approximated analytical solutions. It is shown that for the considered cases which are relevant for biomedical optics applications, the P{sub 3} approximation is close to the exact solution of the radiative transport equation. Conclusions: The authors derived exact analytical solutions of the P{sub 3} equations under consideration of boundary conditions for defining a semi-infinite medium. The good agreement to Monte Carlo simulations in the investigated domains, for example, in the steady-state and time domains, as well as the short evaluation time needed suggests that the derived equations can replace the often applied solutions of the diffusion equation for the homogeneous semi-infinite medium.
SOLUTIONS APPROXIMATING SOLUTE TRANSPORT IN A LEAKY AQUIFER RECEIVING WASTEWATER INJECTION
A mathematical model amenable to analytical solution techniques is developed for the investigation of contaminant transport from an injection well into a leaky aquifer system, which comprises a pumped and an unpumped aquifer connected to each other by an aquitard. A steady state ...
An approximate solution for the free vibrations of rotating uniform cantilever beams
NASA Technical Reports Server (NTRS)
Peters, D. A.
1973-01-01
Approximate solutions are obtained for the uncoupled frequencies and modes of rotating uniform cantilever beams. The frequency approximations for flab bending, lead-lag bending, and torsion are simple expressions having errors of less than a few percent over the entire frequency range. These expressions provide a simple way of determining the relations between mass and stiffness parameters and the resultant frequencies and mode shapes of rotating uniform beams.
Mazalov, M Ya
2008-02-28
Let X be an arbitrary compact subset of the plane. It is proved that if L is a homogeneous elliptic operator with constant coefficients and locally bounded fundamental solution, then each function f that is continuous on X and satisfies the equation Lf = 0 at all interior points of X can be uniformly approximated on X by solutions of the same equation having singularities outside X. A theorem on uniform piecemeal approximation of a function is also established under weaker constraints than in the standard Vitushkin scheme. Bibliography: 24 titles.
Alarcón, Tomás
2014-05-14
In this paper, we propose two methods to carry out the quasi-steady state approximation in stochastic models of enzyme catalytic regulation, based on WKB asymptotics of the chemical master equation or of the corresponding partial differential equation for the generating function. The first of the methods we propose involves the development of multiscale generalisation of a WKB approximation of the solution of the master equation, where the separation of time scales is made explicit which allows us to apply the quasi-steady state approximation in a straightforward manner. To the lowest order, the multi-scale WKB method provides a quasi-steady state, Gaussian approximation of the probability distribution. The second method is based on the Hamilton-Jacobi representation of the stochastic process where, as predicted by large deviation theory, the solution of the partial differential equation for the corresponding characteristic function is given in terms of an effective action functional. The optimal transition paths between two states are then given by those paths that maximise the effective action. Such paths are the solutions of the Hamilton equations for the Hamiltonian associated to the effective action functional. The quasi-steady state approximation is applied to the Hamilton equations thus providing an approximation to the optimal transition paths and the transition time between two states. Using this approximation we predict that, unlike the mean-field quasi-steady approximation result, the rate of enzyme catalysis depends explicitly on the initial number of enzyme molecules. The accuracy and validity of our approximated results as well as that of our predictions regarding the behaviour of the stochastic enzyme catalytic models are verified by direct simulation of the stochastic model using Gillespie stochastic simulation algorithm.
Alarcón, Tomás
2014-05-14
In this paper, we propose two methods to carry out the quasi-steady state approximation in stochastic models of enzyme catalytic regulation, based on WKB asymptotics of the chemical master equation or of the corresponding partial differential equation for the generating function. The first of the methods we propose involves the development of multiscale generalisation of a WKB approximation of the solution of the master equation, where the separation of time scales is made explicit which allows us to apply the quasi-steady state approximation in a straightforward manner. To the lowest order, the multi-scale WKB method provides a quasi-steady state, Gaussian approximation of the probability distribution. The second method is based on the Hamilton-Jacobi representation of the stochastic process where, as predicted by large deviation theory, the solution of the partial differential equation for the corresponding characteristic function is given in terms of an effective action functional. The optimal transition paths between two states are then given by those paths that maximise the effective action. Such paths are the solutions of the Hamilton equations for the Hamiltonian associated to the effective action functional. The quasi-steady state approximation is applied to the Hamilton equations thus providing an approximation to the optimal transition paths and the transition time between two states. Using this approximation we predict that, unlike the mean-field quasi-steady approximation result, the rate of enzyme catalysis depends explicitly on the initial number of enzyme molecules. The accuracy and validity of our approximated results as well as that of our predictions regarding the behaviour of the stochastic enzyme catalytic models are verified by direct simulation of the stochastic model using Gillespie stochastic simulation algorithm.
NASA Astrophysics Data System (ADS)
Chauhan, D. S.; Agrawal, R.
2011-05-01
A viscous incompressible electrically conducting fluid flow through a porous medium over a stretching sheet is considered in the presence of a magnetic field. Such flow problems have relevance in the process of a polymer sheet extrusion from a dye, and the numerical and approximate solutions of these problems are of great interest as these solutions serve practical purposes. By using the technique of stretching variables of the flow concern in porous medium and minimizing the residual of the resulting governing differential equations by the least squares method, we obtained an approximate solution for this problem of flow through porous medium near a stretching sheet. The results are also compared to a numerical solution determined by using the shooting method along with the Runge-Kutta method. The effects of various pertinent parameters on the velocity distribution and the residual function are investigated. The results are depicted graphically and discussed.
Sakuraba, Shun; Matubayasi, Nobuyuki
2014-08-05
ERmod is a software package to efficiently and approximately compute the solvation free energy using the method of energy representation. Molecular simulation is to be conducted at two condensed-phase systems of the solution of interest and the reference solvent with test-particle insertion of the solute. The subprogram ermod in ERmod then provides a set of energy distribution functions from the simulation trajectories, and another subprogram slvfe determines the solvation free energy from the distribution functions through an approximate functional. This article describes the design and implementation of ERmod, and illustrates its performance in solvent water for two organic solutes and two protein solutes. Actually, the free-energy computation with ERmod is not restricted to the solvation in homogeneous medium such as fluid and polymer and can treat the binding into weakly ordered system with nano-inhomogeneity such as micelle and lipid membrane. ERmod is available on web at http://sourceforge.net/projects/ermod.
Approximate solutions to the quantum problem of two opposite charges in a constant magnetic field
NASA Astrophysics Data System (ADS)
Ardenghi, J. S.; Gadella, M.; Negro, J.
2016-05-01
We consider two particles of equal mass and opposite charge in a plane subject to a perpendicular constant magnetic field. This system is integrable but not superintegrable. From the quantum point of view, the solution is given by two fourth degree Hill differential equations which involve the energy as well as a second constant of motion. There are two solvable approximations in relation to the value of a parameter. Starting from each of these approximations, a consistent perturbation theory can be applied to get approximate values of the energy levels and of the second constant of motion.
NASA Astrophysics Data System (ADS)
Zingerman, K. M.; Shavyrin, D. A.
2016-06-01
The approximate analytical solution of a quasi-static plane problem of the theory of viscoelasticity is obtained under finite strains. This is the problem of the stress-strain state in an infinite body with circular viscoelastic inclusion. The perturbation technique, Laplace transform, and complex Kolosov-Muskhelishvili's potentials are used for the solution. The numerical results are presented. The nonlinear effects and the effects of viscosity are estimated.
Approximate symmetry and solutions of the nonlinear Klein-Gordon equation with a small parameter
NASA Astrophysics Data System (ADS)
Rahimian, Mohammad; Toomanian, Megerdich; Nadjafikhah, Mehdi
In this paper, the Lie approximate symmetry analysis is applied to investigate new solutions of the nonlinear Klein-Gordon equation with a small parameter. The nonlinear Klein-Gordon equation is used to model many nonlinear phenomena. The hyperbolic function method and Riccati equation method are employed to solve some of the obtained reduced ordinary differential equations. We construct new analytical solutions with a small parameter which is effectively obtained by the proposed method.
2016-01-01
This paper develops a closed-form approximate solution for a penny-shaped hydraulic fracture whose behaviour is determined by an interplay of three competing physical processes that are associated with fluid viscosity, fracture toughness and fluid leak-off. The primary assumption that permits one to construct the solution is that the fracture behaviour is mainly determined by the three-process multiscale tip asymptotics and the global fluid volume balance. First, the developed approximation is compared with the existing solutions for all limiting regimes of propagation. Then, a solution map, which indicates applicability regions of the limiting solutions, is constructed. It is also shown that the constructed approximation accurately captures the scaling that is associated with the transition from any one limiting solution to another. The developed approximation is tested against a reference numerical solution, showing that accuracy of the fracture width and radius predictions lie within a fraction of a per cent for a wide range of parameters. As a result, the constructed approximation provides a rapid solution for a penny-shaped hydraulic fracture, which can be used for quick fracture design calculations or as a reference solution to evaluate accuracy of various hydraulic fracture simulators. PMID:28083110
NASA Astrophysics Data System (ADS)
Dontsov, E. V.
2016-12-01
This paper develops a closed-form approximate solution for a penny-shaped hydraulic fracture whose behaviour is determined by an interplay of three competing physical processes that are associated with fluid viscosity, fracture toughness and fluid leak-off. The primary assumption that permits one to construct the solution is that the fracture behaviour is mainly determined by the three-process multiscale tip asymptotics and the global fluid volume balance. First, the developed approximation is compared with the existing solutions for all limiting regimes of propagation. Then, a solution map, which indicates applicability regions of the limiting solutions, is constructed. It is also shown that the constructed approximation accurately captures the scaling that is associated with the transition from any one limiting solution to another. The developed approximation is tested against a reference numerical solution, showing that accuracy of the fracture width and radius predictions lie within a fraction of a per cent for a wide range of parameters. As a result, the constructed approximation provides a rapid solution for a penny-shaped hydraulic fracture, which can be used for quick fracture design calculations or as a reference solution to evaluate accuracy of various hydraulic fracture simulators.
NASA Technical Reports Server (NTRS)
Mostrel, M. M.
1988-01-01
New shock-capturing finite difference approximations for solving two scalar conservation law nonlinear partial differential equations describing inviscid, isentropic, compressible flows of aerodynamics at transonic speeds are presented. A global linear stability theorem is applied to these schemes in order to derive a necessary and sufficient condition for the finite element method. A technique is proposed to render the described approximations total variation-stable by applying the flux limiters to the nonlinear terms of the difference equation dimension by dimension. An entropy theorem applying to the approximations is proved, and an implicit, forward Euler-type time discretization of the approximation is presented. Results of some numerical experiments using the approximations are reported.
Thin airfoil theory based on approximate solution of the transonic flow equation
NASA Technical Reports Server (NTRS)
Spreiter, John R; Alksne, Alberta Y
1958-01-01
A method is presented for the approximate solution of the nonlinear equations of transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.
Thin airfoil theory based on approximate solution of the transonic flow equation
NASA Technical Reports Server (NTRS)
Spreiter, John R; Alksne, Alberta Y
1957-01-01
A method is presented for the approximate solution of the nonlinear equations transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.
Numerical solution of 2D-vector tomography problem using the method of approximate inverse
NASA Astrophysics Data System (ADS)
Svetov, Ivan; Maltseva, Svetlana; Polyakova, Anna
2016-08-01
We propose a numerical solution of reconstruction problem of a two-dimensional vector field in a unit disk from the known values of the longitudinal and transverse ray transforms. The algorithm is based on the method of approximate inverse. Numerical simulations confirm that the proposed method yields good results of reconstruction of vector fields.
NASA Astrophysics Data System (ADS)
Stecca, Guglielmo; Siviglia, Annunziato; Blom, Astrid
2016-07-01
We present an accurate numerical approximation to the Saint-Venant-Hirano model for mixed-sediment morphodynamics in one space dimension. Our solution procedure originates from the fully-unsteady matrix-vector formulation developed in [54]. The principal part of the problem is solved by an explicit Finite Volume upwind method of the path-conservative type, by which all the variables are updated simultaneously in a coupled fashion. The solution to the principal part is embedded into a splitting procedure for the treatment of frictional source terms. The numerical scheme is extended to second-order accuracy and includes a bookkeeping procedure for handling the evolution of size stratification in the substrate. We develop a concept of balancedness for the vertical mass flux between the substrate and active layer under bed degradation, which prevents the occurrence of non-physical oscillations in the grainsize distribution of the substrate. We suitably modify the numerical scheme to respect this principle. We finally verify the accuracy in our solution to the equations, and its ability to reproduce one-dimensional morphodynamics due to streamwise and vertical sorting, using three test cases. In detail, (i) we empirically assess the balancedness of vertical mass fluxes under degradation; (ii) we study the convergence to the analytical linearised solution for the propagation of infinitesimal-amplitude waves [54], which is here employed for the first time to assess a mixed-sediment model; (iii) we reproduce Ribberink's E8-E9 flume experiment [46].
An approximate solution for interlaminar stresses in laminated composites: Applied mechanics program
NASA Technical Reports Server (NTRS)
Rose, Cheryl A.; Herakovich, Carl T.
1992-01-01
An approximate solution for interlaminar stresses in finite width, laminated composites subjected to uniform extensional, and bending loads is presented. The solution is based upon the principle of minimum complementary energy and an assumed, statically admissible stress state, derived by considering local material mismatch effects and global equilibrium requirements. The stresses in each layer are approximated by polynomial functions of the thickness coordinate, multiplied by combinations of exponential functions of the in-plane coordinate, expressed in terms of fourteen unknown decay parameters. Imposing the stationary condition of the laminate complementary energy with respect to the unknown variables yields a system of fourteen non-linear algebraic equations for the parameters. Newton's method is implemented to solve this system. Once the parameters are known, the stresses can be easily determined at any point in the laminate. Results are presented for through-thickness and interlaminar stress distributions for angle-ply, cross-ply (symmetric and unsymmetric laminates), and quasi-isotropic laminates subjected to uniform extension and bending. It is shown that the solution compares well with existing finite element solutions and represents an improved approximate solution for interlaminar stresses, primarily at interfaces where global equilibrium is satisfied by the in-plane stresses, but large local mismatch in properties requires the presence of interlaminar stresses.
Approximate semi-analytical solutions for the steady-state expansion of a contactor plasma
NASA Astrophysics Data System (ADS)
Camporeale, E.; Hogan, E. A.; MacDonald, E. A.
2015-04-01
We study the steady-state expansion of a collisionless, electrostatic, quasi-neutral plasma plume into vacuum, with a fluid model. We analyze approximate semi-analytical solutions, that can be used in lieu of much more expensive numerical solutions. In particular, we focus on the earlier studies presented in Parks and Katz (1979 American Institute of Aeronautics, Astronautics Conf. vol 1), Korsun and Tverdokhlebova (1997 33rd Joint Prop. Conf. (Seattle, WA) AIAA-97-3065), and Ashkenazy and Fruchtman (2001 27th Int. Electric Propulsion Conf. (Pasadena, CA)). By calculating the error with respect to the numerical solution, we can judge the range of validity for each solution. Moreover, we introduce a generalization of earlier models that has a wider range of applicability, in terms of plasma injection profiles. We conclude by showing a straightforward way to extend the discussed solutions to the case of a plasma plume injected with non-null azimuthal velocity.
NASA Astrophysics Data System (ADS)
El-Ajou, Ahmad; Arqub, Omar Abu; Momani, Shaher
2015-07-01
In this paper, explicit and approximate solutions of the nonlinear fractional KdV-Burgers equation with time-space-fractional derivatives are presented and discussed. The solutions of our equation are calculated in the form of rabidly convergent series with easily computable components. The utilized method is a numerical technique based on the generalized Taylor series formula which constructs an analytical solution in the form of a convergent series. Five illustrative applications are given to demonstrate the effectiveness and the leverage of the present method. Graphical results and series formulas are utilized and discussed quantitatively to illustrate the solution. The results reveal that the method is very effective and simple in determination of solution of the fractional KdV-Burgers equation.
Approximate Solution Methods for Spectral Radiative Transfer in High Refractive Index Layers
NASA Technical Reports Server (NTRS)
Siegel, R.; Spuckler, C. M.
1994-01-01
Some ceramic materials for high temperature applications are partially transparent for radiative transfer. The refractive indices of these materials can be substantially greater than one which influences internal radiative emission and reflections. Heat transfer behavior of single and laminated layers has been obtained in the literature by numerical solutions of the radiative transfer equations coupled with heat conduction and heating at the boundaries by convection and radiation. Two-flux and diffusion methods are investigated here to obtain approximate solutions using a simpler formulation than required for exact numerical solutions. Isotropic scattering is included. The two-flux method for a single layer yields excellent results for gray and two band spectral calculations. The diffusion method yields a good approximation for spectral behavior in laminated multiple layers if the overall optical thickness is larger than about ten. A hybrid spectral model is developed using the two-flux method in the optically thin bands, and radiative diffusion in bands that are optically thick.
Approximations in the minimum time-to-climb problem. [optimal solution for aircraft performance
NASA Technical Reports Server (NTRS)
Ardema, M. D.
1973-01-01
The minimum time-to-climb problem is formulated as a third order system and three approximate solutions based on reduced order systems are presented. The first of these is the often used energy state, the second is the less frequently used two state and the third is a slightly altered form of the second, herein called the modified two state. These three approximations are discussed and compared both qualitatively and, by using a numerical example, quantitatively. The numerical example is also solved by the steepest descent method to provide a basis for comparison. It is concluded that the modified two state approximation is significantly better than the other two. This approximation is used to assess the sensitivity of climb performance to various vehicle parameters and it is found that, as expected, thrust and weight influence the time-to-climb most strongly.
Approximate solutions to the initial value problem for some compressible flows
NASA Astrophysics Data System (ADS)
Colombeau, M.
2015-10-01
For the natural initial conditions L 1 in the density field (more generally a positive bounded Radon measure) and L ∞ in the velocity field, we obtain global approximate solutions to the Cauchy problem for the 3-D systems of isothermal and isentropic gases and the 2-D shallow water equations. We obtain a sequence of functions which are differentiable in time and continuous in space and tend to satisfy the equations in the sense of distributions in the space variables and in the strong sense in the time variable. The method of construction relies on the study of a specific family of two ODEs in a classical Banach space (one for the continuity equation and one for the Euler equation). Standard convergent numerical methods for the solution of these ODEs can be used to provide concrete approximate solutions. It has been checked in numerous cases in which the solutions of systems of fluid dynamics are known that our construction always gives back the known solutions. It is also proved that it gives the classical analytic solutions in the domain of application of the Cauchy-Kovalevskaya theorem.
Approximate Solution to the Angular Speeds of a Nearly-Symmetric Mass-Varying Cylindrical Body
NASA Astrophysics Data System (ADS)
Nanjangud, Angadh; Eke, Fidelis
2016-11-01
This paper examines the rotational motion of a nearly axisymmetric rocket type system with uniform burn of its propellant. The asymmetry comes from a slight difference in the transverse principal moments of inertia of the system, which then results in a set of nonlinear equations of motion even when no external torque is applied to the system. It is often difficult, or even impossible, to generate analytic solutions for such equations; closed form solutions are even more difficult to obtain. In this paper, a perturbation-based approach is employed to linearize the equations of motion and generate analytic solutions. The solutions for the variables of transverse motion are analytic and a closed-form solution to the spin rate is suggested. The solutions are presented in a compact form that permits rapid computation. The approximate solutions are then applied to the torque-free motion of a typical solid rocket system and the results are found to agree with those obtained from the numerical solution of the full non-linear equations of motion of the mass varying system.
NASA Technical Reports Server (NTRS)
Daso, E. O.
1986-01-01
An implicit approximate factorization algorithm is employed to quantify the parametric effects of Courant number and artificial smoothing on numerical solutions of the unsteady 3-D Euler equations for a windmilling propeller (low speed) flow field. The results show that propeller global or performance chracteristics vary strongly with Courant number and artificial dissipation parameters, though the variation is such less severe at high Courant numbers. Candidate sets of Courant number and dissipation parameters could result in parameter-dependent solutions. Parameter-independent numerical solutions can be obtained if low values of the dissipation parameter-time step ratio are used in the computations. Furthermore, it is realized that too much artificial damping can degrade numerical stability. Finally, it is demonstrated that highly resolved meshes may, in some cases, delay convergence, thereby suggesting some optimum cell size for a given flow solution. It is suspected that improper boundary treatment may account for the cell size constraint.
Ruas, Alexandre; Moisy, Philippe; Simonin, Jean-Pierre; Bernard, Olivier; Dufrêche, Jean-François; Turq, Pierre
2005-03-24
Osmotic coefficients of aqueous solutions of lanthanide salts are described using the binding mean spherical approximation (BIMSA) model based on the Wertheim formalism for association. The lanthanide(III) cation and the co-ion are allowed to form a 1-1 ion pair. Hydration is taken into account by introducing concentration-dependent cation size and solution permittivity. An expression for the osmotic coefficient, derived within the BIMSA, is used to fit data for a wide variety of lanthanide pure salt aqueous solutions at 25 degrees C. A total of 38 lanthanide salts have been treated, including perchlorates, nitrates, and chlorides. For most solutions, good fits could be obtained up to high ionic strengths. The relevance of the fitted parameters has been discussed, and a comparison with literature values has been made (especially the association constants) when available.
Approximate Series Solution of Nonlinear Singular Boundary Value Problems Arising in Physiology
2014-01-01
We introduce an efficient recursive scheme based on Adomian decomposition method (ADM) for solving nonlinear singular boundary value problems. This approach is based on a modification of the ADM; here we use all the boundary conditions to derive an integral equation before establishing the recursive scheme for the solution components. In fact, we develop the recursive scheme without any undetermined coefficients while computing the solution components. Unlike the classical ADM, the proposed method avoids solving a sequence of nonlinear algebraic or transcendental equations for the undetermined coefficients. The approximate solution is obtained in the form of series with easily calculable components. The uniqueness of the solution is discussed. The convergence and error analysis of the proposed method are also established. The accuracy and reliability of the proposed method are examined by four numerical examples. PMID:24707221
Approximation of weak solution for the problem of a pH-gradient creation in isoelectrofocusing.
Sakharova, L V; Shiryaeva, E V; Zhukov, M Yu
2014-11-08
The mathematical model describing the stationary natural pH-gradient arising under the action of an electric field in an aqueous solution of ampholytes is constructed and investigated. The model is a part of a more general model of the isoelectrofocusing process. Investigation is based on the approximation of a weak solution by the piecewise continuous non-smooth functions. The method can be used for solving classes of problems for ordinary differential equations with a small parameter at the highest derivatives and the turning points.
Spectral solution of the viscous blunt body problem. 2: Multidomain approximation
NASA Technical Reports Server (NTRS)
Kopriva, David A.
1994-01-01
We present steady solutions of high speed viscous flows over blunt bodies using a multidomain Chebyshev spectral collocation method. The region with the shock layer is divided into subdomains so that internal layers can be well-resolved. In the interiors of the subdomains, the solution is approximated by Chebyshev collocation. At interfaces between subdomains, the advective terms are upwinded and the viscous terms are treated by a penalty method. The method is applied to five flows, the Mach number range 5-25 and Reynolds number range 2,000 - 83,000, based on nose radius. Results are compared to experimental data and to a finite difference result.
Relativistic Approximate Solutions for a Two-Term Potential: Riemann-Type Equation
NASA Astrophysics Data System (ADS)
Arda, Altug
2016-10-01
Approximate analytical solutions of a two-term potential are studied for the relativistic wave equations, namely, for the Klein-Gordon and Dirac equations. The results are obtained by solving of a Riemann-type equation whose solution can be written in terms of hypergeometric function 2F l(a,b; c; z). The energy eigenvalue equations and the corresponding normalized wave functions are given both for two wave equations. The results for some special cases including the Manning-Rosen potential, the Hulthen potential and the Coulomb potential are also discussed by setting the parameters as required.
Niimura, Takahide; Yokoyama, Ryuichi
1996-05-01
In this paper the authors present an approach to enhance the security of power systems by supplementing conventional economic dispatch solutions for less branch overload in case of contingencies. The supplementary control adjustment is determined by approximate reasoning based on qualitative rules and linguistic fuzzy sets. Fuzzy sets and reasoning procedure are defined for effective security enhancement of real power generation. Numerical examples prove that this approach efficiently produces more secure conditions against branch overload.
Comparison of exact solution with Eikonal approximation for elastic heavy ion scattering
NASA Technical Reports Server (NTRS)
Dubey, Rajendra R.; Khandelwal, Govind S.; Cucinotta, Francis A.; Maung, Khin Maung
1995-01-01
A first-order optical potential is used to calculate the total and absorption cross sections for nucleus-nucleus scattering. The differential cross section is calculated by using a partial-wave expansion of the Lippmann-Schwinger equation in momentum space. The results are compared with solutions in the Eikonal approximation for the equivalent potential and with experimental data in the energy range from 25A to 1000A MeV.
Using trees to compute approximate solutions to ordinary differential equations exactly
NASA Technical Reports Server (NTRS)
Grossman, Robert
1991-01-01
Some recent work is reviewed which relates families of trees to symbolic algorithms for the exact computation of series which approximate solutions of ordinary differential equations. It turns out that the vector space whose basis is the set of finite, rooted trees carries a natural multiplication related to the composition of differential operators, making the space of trees an algebra. This algebraic structure can be exploited to yield a variety of algorithms for manipulating vector fields and the series and algebras they generate.
Global collocation methods for approximation and the solution of partial differential equations
NASA Technical Reports Server (NTRS)
Solomonoff, A.; Turkel, E.
1986-01-01
Polynomial interpolation methods are applied both to the approximation of functions and to the numerical solutions of hyperbolic and elliptic partial differential equations. The derivative matrix for a general sequence of the collocation points is constructed. The approximate derivative is then found by a matrix times vector multiply. The effects of several factors on the performance of these methods including the effect of different collocation points are then explored. The resolution of the schemes for both smooth functions and functions with steep gradients or discontinuities in some derivative are also studied. The accuracy when the gradients occur both near the center of the region and in the vicinity of the boundary is investigated. The importance of the aliasing limit on the resolution of the approximation is investigated in detail. Also examined is the effect of boundary treatment on the stability and accuracy of the scheme.
Solution of classical evolutionary models in the limit when the diffusion approximation breaks down
NASA Astrophysics Data System (ADS)
Saakian, David B.; Hu, Chin-Kun
2016-10-01
The discrete time mathematical models of evolution (the discrete time Eigen model, the Moran model, and the Wright-Fisher model) have many applications in complex biological systems. The discrete time Eigen model rather realistically describes the serial passage experiments in biology. Nevertheless, the dynamics of the discrete time Eigen model is solved in this paper. The 90% of results in population genetics are connected with the diffusion approximation of the Wright-Fisher and Moran models. We considered the discrete time Eigen model of asexual virus evolution and the Wright-Fisher model from population genetics. We look at the logarithm of probabilities and apply the Hamilton-Jacobi equation for the models. We define exact dynamics for the population distribution for the discrete time Eigen model. For the Wright-Fisher model, we express the exact steady state solution and fixation probability via the solution of some nonlocal equation then give the series expansion of the solution via degrees of selection and mutation rates. The diffusion theories result in the zeroth order approximation in our approach. The numeric confirms that our method works in the case of strong selection, whereas the diffusion method fails there. Although the diffusion method is exact for the mean first arrival time, it provides incorrect approximation for the dynamics of the tail of distribution.
Lindén, Fredrik; Cederquist, Henrik; Zettergren, Henning
2016-11-21
We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that describe polarization effects to infinite orders in the inverse of the distance between the sphere centers. In addition, we show that these exact solutions may be approximated by much simpler analytical expressions that are useful for many practical applications. This is exemplified through calculations of Langevin type cross sections for forming a compound system of two colliding spheres and through calculations of electron transfer cross sections. We find that it is important to account for dielectric properties and finite sphere sizes in such calculations, which for example may be useful for describing the evolution, growth, and dynamics of nanometer sized dielectric objects such as molecular clusters or dust grains in different environments including astrophysical ones.
NASA Astrophysics Data System (ADS)
Rigby, J. R.; Yin, Jun; Albertson, John D.; Porporato, Amilcare
2015-07-01
Simplified numerical models of the atmospheric boundary layer (ABL) are useful both for understanding the underlying dynamics and potentially providing parsimonious modelling approaches for inclusion in larger models. Herein the governing equations of a simplified slab model of the uniformly mixed, purely convective, diurnal ABL are shown to allow immediate solutions for the potential temperature and specific humidity as functions of the ABL height and net radiation when expressed in integral form. By employing a linearized saturation vapour relation, the height of the mixed layer is shown to obey a non-linear ordinary differential equation with quadratic dependence on ABL height. A perturbation solution provides general analytical approximations, of which the leading term is shown to represent the contribution under equilibrium evaporation. These solutions allow the diurnal evolution of the height, potential temperature, and specific humidity (i.e., also vapour pressure deficit) of the mixed layer to be expressed analytically for arbitrary radiative forcing functions.
Approximate solutions for half-dark solitons in spinor non-equilibrium Polariton condensates
Pinsker, Florian
2015-11-15
In this work I generalize and apply an analytical approximation to analyze 1D states of non-equilibrium spinor polariton Bose–Einstein condensates (BEC). Solutions for the condensate wave functions carrying black solitons and half-dark solitons are presented. The derivation is based on the non-conservative Lagrangian formalism for complex Ginzburg–Landau type equations (cGLE), which provides ordinary differential equations for the parameters of the dark soliton solutions in their dynamic environment. Explicit expressions for the stationary dark soliton solution are stated. Subsequently the method is extended to spin sensitive polariton condensates, which yields ordinary differential equations for the parameters of half-dark solitons. Finally a stationary case with explicit expressions for half-dark solitons is presented.
Ohyanagi, Toshio; Sengoku, Yasuhito
2010-02-01
This article presents a new solution for measuring accurate reaction time (SMART) to visual stimuli. The SMART is a USB device realized with a Cypress Programmable System-on-Chip (PSoC) mixed-signal array programmable microcontroller. A brief overview of the hardware and firmware of the PSoC is provided, together with the results of three experiments. In Experiment 1, we investigated the timing accuracy of the SMART in measuring reaction time (RT) under different conditions of operating systems (OSs; Windows XP or Vista) and monitor displays (a CRT or an LCD). The results indicated that the timing error in measuring RT by the SMART was less than 2 msec, on average, under all combinations of OS and display and that the SMART was tolerant to jitter and noise. In Experiment 2, we tested the SMART with 8 participants. The results indicated that there was no significant difference among RTs obtained with the SMART under the different conditions of OS and display. In Experiment 3, we used Microsoft (MS) PowerPoint to present visual stimuli on the display. We found no significant difference in RTs obtained using MS DirectX technology versus using the PowerPoint file with the SMART. We are certain that the SMART is a simple and practical solution for measuring RTs accurately. Although there are some restrictions in using the SMART with RT paradigms, the SMART is capable of providing both researchers and health professionals working in clinical settings with new ways of using RT paradigms in their work.
Sugden, Isaac; Adjiman, Claire S; Pantelides, Constantinos C
2016-12-01
The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015). J. Chem. Theory Comput. 11, 1957-1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement. The entire search space of the relevant molecule's conformations is initially evaluated using a coarse, low accuracy grid. Additional LAM points are then placed at appropriate points determined via an automated process, aiming to minimize the computational effort expended in high-energy regions whilst maximizing the accuracy in low-energy regions. As the size, complexity and flexibility of molecules increase, the reduction in computational cost becomes marked. This improvement is illustrated with energy calculations for benzoic acid and the ROY molecule, and a CSP study of molecule (XXVI) from the sixth blind test [Reilly et al. (2016). Acta Cryst. B72, 439-459], which is challenging due to its size and flexibility. Its known experimental form is successfully predicted as the global minimum. The computational cost of the study is tractable without the need to make unphysical simplifying assumptions.
NASA Astrophysics Data System (ADS)
Liu, Jie; Herbert, John M.
2015-07-01
A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ˜40 times faster than traditional TDDFT calculations.
Liu, Jie; Herbert, John M
2015-07-21
A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ∼40 times faster than traditional TDDFT calculations.
NASA Astrophysics Data System (ADS)
Neese, Frank; Wennmohs, Frank; Hansen, Andreas
2009-03-01
Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500
NASA Technical Reports Server (NTRS)
Jameson, A.
1976-01-01
A review is presented of some recently developed numerical methods for the solution of nonlinear equations of mixed type. The methods considered use finite difference approximations to the differential equation. Central difference formulas are employed in the subsonic zone and upwind difference formulas are used in the supersonic zone. The relaxation method for the small disturbance equation is discussed and a description is given of difference schemes for the potential flow equation in quasi-linear form. Attention is also given to difference schemes for the potential flow equation in conservation form, the analysis of relaxation schemes by the time dependent analogy, the accelerated iterative method, and three-dimensional calculations.
Approximate solutions for radial travel time and capture zone in unconfined aquifers.
Zhou, Yangxiao; Haitjema, Henk
2012-01-01
Radial time-of-travel (TOT) capture zones have been evaluated for unconfined aquifers with and without recharge. The solutions of travel time for unconfined aquifers are rather complex and have been replaced with much simpler approximate solutions without significant loss of accuracy in most practical cases. The current "volumetric method" for calculating the radius of a TOT capture zone assumes no recharge and a constant aquifer thickness. It was found that for unconfined aquifers without recharge, the volumetric method leads to a smaller and less protective wellhead protection zone when ignoring drawdowns. However, if the saturated thickness near the well is used in the volumetric method a larger more protective TOT capture zone is obtained. The same is true when the volumetric method is used in the presence of recharge. However, for that case it leads to unreasonableness over the prediction of a TOT capture zone of 5 years or more.
Approximate analytical solution for MHD stagnation-point flow in porous media
NASA Astrophysics Data System (ADS)
Awang Kechil, S.; Hashim, I.
2009-04-01
In this paper, the steady two-dimensional laminar forced MHD Hiemenz flow against a flat plate with variable wall temperature in a porous medium which was solved numerically using the implicit finite-difference of Keller-box method [Yih KA. The effect of uniform suction/blowing on heat transfer of magnetohydrodynamic Hiemenz flow through porous media. Acta Mech 1998;130:147-58] is revisited. A simple analytic approach of the Adomian decomposition method (ADM) is employed to obtain an approximate analytical solution of the problem. The skin friction coefficient and the rate of heat transfer given by the ADM are in good agreement with the numerical solutions of the Keller-box method.
One-dimensional model and solutions for creeping gas flows in the approximation of uniform pressure
NASA Astrophysics Data System (ADS)
Vedernikov, A.; Balapanov, D.
2016-11-01
A model, along with analytical and numerical solutions, is presented to describe a wide variety of one-dimensional slow flows of compressible heat-conductive fluids. The model is based on the approximation of uniform pressure valid for the flows, in which the sound propagation time is much shorter than the duration of any meaningful density variation in the system. The energy balance is described by the heat equation that is solved independently. This approach enables the explicit solution for the fluid velocity to be obtained. Interfacial and volumetric heat and mass sources as well as boundary motion are considered as possible sources of density variation in the fluid. A set of particular tasks is analyzed for different motion sources in planar, axial, and central symmetries in the quasistationary limit of heat conduction (i.e., for large Fourier number). The analytical solutions are in excellent agreement with corresponding numerical solutions of the whole system of the Navier-Stokes equations. This work deals with the ideal gas. The approach is also valid for other equations of state.
An approximate analytic solution for the radiation from a line-driven fluid-loaded plate
NASA Astrophysics Data System (ADS)
Diperna, Daniel T.; Feit, David
2001-12-01
In the analysis of a fluid loaded line-driven plate, the fields in the structure and the fluid are often expressed in terms of a Fourier transform. Once the boundary conditions are matched, the structural displacement can be expressed as an inverse transform, which can be evaluated using contour integration. The result is then a sum of propagating or decaying waves, each arising from poles in the complex plane, plus a branch cut integral. The branch cut is due to a square root in the transform of the acoustic impedance. The complex layer analysis (CLA) used here eliminates the branch cut singularity by approximating the square root with a rational function, causing the characteristic equation to become a polynomial in the transform variable. An approximate analytic solution to the characteristic equation is then found using a perturbation method. The result is four poles corresponding to the roots of the in vacuo plate, modified by the presence of the fluid, plus an infinity of poles located along the branch cut of the acoustic impedance. The solution is then found analytically using contour integration, with the integrand containing only simple poles.
Jia, X.; Mang, H.A.
2015-01-01
The consistently linearized eigenproblem (CLE) plays an important role in stability analysis of structures. Solution of the CLE requires computation of the tangent stiffness matrix K∼T and of its first derivative with respect to a dimensionless load parameter λ, denoted as K∼˙T. In this paper, three approaches of computation of K∼˙T are discussed. They are based on (a) an analytical expression for the derivative of the element tangent stiffness matrix K∼Te, (b) a load-based finite difference approximation (LBFDA), and (c) a displacement-based finite difference approximation (DBFDA). The convergence rate, the accuracy, and the computing time of the LBFDA and the DBFDA are compared, using the analytical solution as the benchmark result. The numerical investigation consists of the analysis of a circular arch subjected to a vertical point load at the vertex, and of a thrust-line arch under a uniformly distributed load. The main conclusion drawn from this work is that the DBFDA is superior to the LBFDA. PMID:25892827
NASA Astrophysics Data System (ADS)
Zhu, Jun; Chen, Lijun; Ma, Lantao; Li, Dejian; Jiang, Wei; Pan, Lihong; Shen, Huiting; Jia, Hongmin; Hsiang, Chingyun; Cheng, Guojie; Ling, Li; Chen, Shijie; Wang, Jun; Liao, Wenkui; Zhang, Gary
2014-04-01
Defect review is a time consuming job. Human error makes result inconsistent. The defects located on don't care area would not hurt the yield and no need to review them such as defects on dark area. However, critical area defects can impact yield dramatically and need more attention to review them such as defects on clear area. With decrease in integrated circuit dimensions, mask defects are always thousands detected during inspection even more. Traditional manual or simple classification approaches are unable to meet efficient and accuracy requirement. This paper focuses on automatic defect management and classification solution using image output of Lasertec inspection equipment and Anchor pattern centric image process technology. The number of mask defect found during an inspection is always in the range of thousands or even more. This system can handle large number defects with quick and accurate defect classification result. Our experiment includes Die to Die and Single Die modes. The classification accuracy can reach 87.4% and 93.3%. No critical or printable defects are missing in our test cases. The missing classification defects are 0.25% and 0.24% in Die to Die mode and Single Die mode. This kind of missing rate is encouraging and acceptable to apply on production line. The result can be output and reloaded back to inspection machine to have further review. This step helps users to validate some unsure defects with clear and magnification images when captured images can't provide enough information to make judgment. This system effectively reduces expensive inline defect review time. As a fully inline automated defect management solution, the system could be compatible with current inspection approach and integrated with optical simulation even scoring function and guide wafer level defect inspection.
Electrolyte diodes with weak acids and bases. I. Theory and an approximate analytical solution.
Iván, Kristóf; Simon, Péter L; Wittmann, Mária; Noszticzius, Zoltán
2005-10-22
Until now acid-base diodes and transistors applied strong mineral acids and bases exclusively. In this work properties of electrolyte diodes with weak electrolytes are studied and compared with those of diodes with strong ones to show the advantages of weak acids and bases in these applications. The theoretical model is a one dimensional piece of gel containing fixed ionizable groups and connecting reservoirs of an acid and a base. The electric current flowing through the gel is measured as a function of the applied voltage. The steady-state current-voltage characteristic (CVC) of such a gel looks like that of a diode under these conditions. Results of our theoretical, numerical, and experimental investigations are reported in two parts. In this first, theoretical part governing equations necessary to calculate the steady-state CVC of a reverse-biased electrolyte diode are presented together with an approximate analytical solution of this reaction-diffusion-ionic migration problem. The applied approximations are quasielectroneutrality and quasiequilibrium. It is shown that the gel can be divided into an alkaline and an acidic zone separated by a middle weakly acidic region. As a further approximation it is assumed that the ionization of the fixed acidic groups is complete in the alkaline zone and that it is completely suppressed in the acidic one. The general solution given here describes the CVC and the potential and ionic concentration profiles of diodes applying either strong or weak electrolytes. It is proven that previous formulas valid for a strong acid-strong base diode can be regarded as a special case of the more general formulas presented here.
An accurate solution of elastodynamic problems by numerical local Green's functions
NASA Astrophysics Data System (ADS)
Loureiro, F. S.; Silva, J. E. A.; Mansur, W. J.
2015-09-01
Green's function based methodologies for elastodynamics in both time and frequency domains, which can be either numerical or analytical, appear in many branches of physics and engineering. Thus, the development of exact expressions for Green's functions is of great importance. Unfortunately, such expressions are known only for relatively few kinds of geometry, medium and boundary conditions. In this way, due to the difficulty in finding exact Green's functions, specially in the time domain, the present paper presents a solution of the transient elastodynamic equations by a time-stepping technique based on the Explicit Green's Approach method written in terms of the Green's and Step response functions, both being computed numerically by the finite element method. The major feature is the computation of these functions separately by the central difference time integration scheme and locally owing to the principle of causality. More precisely, Green's functions are computed only at t = Δt adopting two time substeps while Step response functions are computed directly without substeps. The proposed time-stepping method shows to be quite accurate with distinct numerical properties not presented in the standard central difference scheme as addressed in the numerical example.
Cao, Youfang; Terebus, Anna; Liang, Jie
2016-04-01
truncation and error analysis methods developed here can be used to ensure accurate direct solutions to the dCME for a large number of stochastic networks.
Cao, Youfang; Terebus, Anna; Liang, Jie
2016-01-01
truncation and error analysis methods developed here can be used to ensure accurate direct solutions to the dCME for a large number of stochastic networks. PMID:27105653
NASA Astrophysics Data System (ADS)
Santos, Leonardo S. F.; Pires, Marcelo O. C.; Giugno, Davi
2015-03-01
We study the stationary solution of an atomic Bose-Einstein condensate coupled coherently to a molecular condensate with both repulsive and attractive interspecies interactions confined in an isotropic harmonic trap. We use the Thomas-Fermi approximation and find four kinds of analytical solution for the cases. These analytical solutions are adopted as trial function for the diffusive numerical solution of the Gross-Pitaevskii equations. For the repulsive interspecies interaction, the case in which the atomic and molecular wavefunctions are out-phase, the densities have similar profiles for both methods, however, the case where the wavefunctions are in-phase, there are considerable difference between the density profiles. For the attractive interspecies interaction, there are two cases in the Thomas-Fermi approximation where the wavefunctions are in-phase. One of them has numerical solution that agree with the approximation and the other does not have corresponding numerical solution.
Bieniasz, L K
2003-07-01
Accurate calculation of concentration gradients at the boundaries is crucial in electrochemical kinetic simulations, owing to the frequent occurrence of gradient-dependent boundary conditions, and the importance of the gradient-dependent electric current. By using the information about higher spatial derivatives of the concentrations, contained in the time-dependent, kinetic reaction-diffusion partial differential equation(s) in one-dimensional space geometry, under appropriate assumptions it is possible to increase the accuracy orders of the conventional, one-sided n-point finite-difference formulae for the concentration gradients at the boundaries, without increasing n. In this way a new class of high order accurate gradient approximations is derived, and tested in simulations of potential-step chronoamperometric and current-step chronopotentiometric transients for the Reinert-Berg system. The new formulae possess advantages over the conventional gradient approximations. For example, they allow one to obtain a third order accuracy by using two space points only, or fourth order accuracy by using three points, and yet they yield smaller errors than the conventional four-point, or five-point formulae, respectively. Needing fewer points, for approximating the gradients with a given accuracy, simplifies also the solution of the linear algebraic equations arising from the application of implicit time integration schemes.
Approximate analytical solutions to the bidomain equations with unequal anisotropy ratios
NASA Astrophysics Data System (ADS)
Roth, Bradley J.
1997-02-01
The anisotropic electrical properties of cardiac tissue are described by the bidomain model. In this model, the ratio of the electrical conductivities parallel to and perpendicular to the myocardial fibers is greater in the intracellular space than in the extracellular space, resulting in a condition called unequal anisotropy ratios. No analytical solutions exist in this case. In this paper, we present approximate analytical solutions to the bidomain equations. The gist of our method is a perturbation expansion in a parameter that is defined as one minus the ratio of the anisotropy ratios in the extracellular and intracellular spaces. Three applications are considered: stimulation of the tissue by an electrode, an expanding action potential wave front, and injury currents. In the first application, the first-order perturbation term of the transmembrane potential depends on orientation by a second-order Legendre polynomial and induces adjacent regions of depolarization and hyperpolarization. In the second and third applications, the extracellular potential outside a wave front or an injured region depends on orientation by a second-order Legendre polynomial and creates regions of positive extracellular potential in the direction parallel to the fibers.
Grigorenko, Ya.M.; Kryukov, N.N.; Ivanova, Yu.I.
1995-10-01
Spline functions have come into increasingly wide use recently in the solution of boundary-value problems of the theory of elasticity of plates and shells. This development stems from the advantages offered by spline approximations compared to other methods. Among the most important advantages are the following: (1) the behavior of the spline in the neighborhood of a point has no effect on the behavior of the spline as a whole; (2) spline interpolation converges well compared to polynomial interpolation; (3) algorithms for spline construction are simple and convenient to use. The use of spline functions to solve linear two-dimensional problems on the stress-strain state of shallow shells and plates that are rectangular in plan has proven their efficiency and made it possible to expand the range of problems that can be solved. The approach proposed in these investigations is based on reducing a linear two-dimensional problem to a unidimensional problem by the spline unidimensional problem by the method of discrete orthogonalization in the other coordinate direction. Such an approach makes it possible to account for local and edge effects in the stress state of plates and shells and obtain reliable solutions with complex boundary conditions. In the present study, we take the above approach, employing spline functions to solve linear problems, and use it to also solve geometrically nonlinear problems of the statics of shallow shells and plates with variable parameters.
NASA Astrophysics Data System (ADS)
Heydari, Ali
Optimal solutions with neural networks (NN) based on an approximate dynamic programming (ADP) framework for new classes of engineering and non-engineering problems and associated difficulties and challenges are investigated in this dissertation. In the enclosed eight papers, the ADP framework is utilized for solving fixed-final-time problems (also called terminal control problems) and problems with switching nature. An ADP based algorithm is proposed in Paper 1 for solving fixed-final-time problems with soft terminal constraint, in which, a single neural network with a single set of weights is utilized. Paper 2 investigates fixed-final-time problems with hard terminal constraints. The optimality analysis of the ADP based algorithm for fixed-final-time problems is the subject of Paper 3, in which, it is shown that the proposed algorithm leads to the global optimal solution providing certain conditions hold. Afterwards, the developments in Papers 1 to 3 are used to tackle a more challenging class of problems, namely, optimal control of switching systems. This class of problems is divided into problems with fixed mode sequence (Papers 4 and 5) and problems with free mode sequence (Papers 6 and 7). Each of these two classes is further divided into problems with autonomous subsystems (Papers 4 and 6) and problems with controlled subsystems (Papers 5 and 7). Different ADP-based algorithms are developed and proofs of convergence of the proposed iterative algorithms are presented. Moreover, an extension to the developments is provided for online learning of the optimal switching solution for problems with modeling uncertainty in Paper 8. Each of the theoretical developments is numerically analyzed using different real-world or benchmark problems.
ERIC Educational Resources Information Center
Johannessen, Kim
2010-01-01
An analytic approximation of the solution to the differential equation describing the oscillations of a simple pendulum at large angles and with initial velocity is discussed. In the derivation, a sinusoidal approximation has been applied, and an analytic formula for the large-angle period of the simple pendulum is obtained, which also includes…
NASA Astrophysics Data System (ADS)
Zhang, Ji; Ding, Mingyue; Yuchi, Ming; Hou, Wenguang; Ye, Huashan; Qiu, Wu
2010-03-01
Factor analysis is an efficient technique to the analysis of dynamic structures in medical image sequences and recently has been used in contrast-enhanced ultrasound (CEUS) of hepatic perfusion. Time-intensity curves (TICs) extracted by factor analysis can provide much more diagnostic information for radiologists and improve the diagnostic rate of focal liver lesions (FLLs). However, one of the major drawbacks of factor analysis of dynamic structures (FADS) is nonuniqueness of the result when only the non-negativity criterion is used. In this paper, we propose a new method of replace-approximation based on apex-seeking for ambiguous FADS solutions. Due to a partial overlap of different structures, factor curves are assumed to be approximately replaced by the curves existing in medical image sequences. Therefore, how to find optimal curves is the key point of the technique. No matter how many structures are assumed, our method always starts to seek apexes from one-dimensional space where the original high-dimensional data is mapped. By finding two stable apexes from one dimensional space, the method can ascertain the third one. The process can be continued until all structures are found. This technique were tested on two phantoms of blood perfusion and compared to the two variants of apex-seeking method. The results showed that the technique outperformed two variants in comparison of region of interest measurements from phantom data. It can be applied to the estimation of TICs derived from CEUS images and separation of different physiological regions in hepatic perfusion.
Bi, Lei; Yang, Ping
2014-05-05
A semi-empirical high-frequency formula is developed to efficiently and accurately compute the extinction efficiencies of spheroids in the cases of moderate and large size parameters under either fixed or random orientation condition. The formula incorporates the semi-classical scattering concepts formulated by extending the complex angular momentum approximation of the Lorenz-Mie theory to the spheroid case on the basis of the physical rationales associated with changing the particle morphology from a sphere to a spheroid. The asymptotic edge-effect expansion is truncated with an optimal number of terms based on a priori knowledge obtained from comparing the semi-classical Mie extinction efficiencies with the Lorenz-Mie solutions. The present formula is fully tested in comparison with the T-matrix results for spheroids with the aspect ratios from 0.5 to 2.0, and for various refractive indices m(r) + im(i), with m(r) from 1.0 to 2.0 and m(i) from 0 to 0.5.
Bu Sunyoung Huang Jingfang Boyer, Treavor H. Miller, Cass T.
2010-07-01
The focus of this work is on the modeling of an ion exchange process that occurs in drinking water treatment applications. The model formulation consists of a two-scale model in which a set of microscale diffusion equations representing ion exchange resin particles that vary in size and age are coupled through a boundary condition with a macroscopic ordinary differential equation (ODE), which represents the concentration of a species in a well-mixed reactor. We introduce a new age-averaged model (AAM) that averages all ion exchange particle ages for a given size particle to avoid the expensive Monte-Carlo simulation associated with previous modeling applications. We discuss two different numerical schemes to approximate both the original Monte-Carlo algorithm and the new AAM for this two-scale problem. The first scheme is based on the finite element formulation in space coupled with an existing backward difference formula-based ODE solver in time. The second scheme uses an integral equation based Krylov deferred correction (KDC) method and a fast elliptic solver (FES) for the resulting elliptic equations. Numerical results are presented to validate the new AAM algorithm, which is also shown to be more computationally efficient than the original Monte-Carlo algorithm. We also demonstrate that the higher order KDC scheme is more efficient than the traditional finite element solution approach and this advantage becomes increasingly important as the desired accuracy of the solution increases. We also discuss issues of smoothness, which affect the efficiency of the KDC-FES approach, and outline additional algorithmic changes that would further improve the efficiency of these developing methods for a wide range of applications.
Bu, Sunyoung; Huang, Jingfang; Boyer, Treavor H; Miller, Cass T
2010-07-01
The focus of this work is on the modeling of an ion exchange process that occurs in drinking water treatment applications. The model formulation consists of a two-scale model in which a set of microscale diffusion equations representing ion exchange resin particles that vary in size and age are coupled through a boundary condition with a macroscopic ordinary differential equation (ODE), which represents the concentration of a species in a well-mixed reactor. We introduce a new age-averaged model (AAM) that averages all ion exchange particle ages for a given size particle to avoid the expensive Monte-Carlo simulation associated with previous modeling applications. We discuss two different numerical schemes to approximate both the original Monte Carlo algorithm and the new AAM for this two-scale problem. The first scheme is based on the finite element formulation in space coupled with an existing backward-difference-formula-based ODE solver in time. The second scheme uses an integral equation based Krylov deferred correction (KDC) method and a fast elliptic solver (FES) for the resulting elliptic equations. Numerical results are presented to validate the new AAM algorithm, which is also shown to be more computationally efficient than the original Monte Carlo algorithm. We also demonstrate that the higher order KDC scheme is more efficient than the traditional finite element solution approach and this advantage becomes increasingly important as the desired accuracy of the solution increases. We also discuss issues of smoothness, which affect the efficiency of the KDC-FES approach, and outline additional algorithmic changes that would further improve the efficiency of these developing methods for a wide range of applications.
Bu, Sunyoung; Huang, Jingfang; Boyer, Treavor H.; Miller, Cass T.
2010-01-01
The focus of this work is on the modeling of an ion exchange process that occurs in drinking water treatment applications. The model formulation consists of a two-scale model in which a set of microscale diffusion equations representing ion exchange resin particles that vary in size and age are coupled through a boundary condition with a macroscopic ordinary differential equation (ODE), which represents the concentration of a species in a well-mixed reactor. We introduce a new age-averaged model (AAM) that averages all ion exchange particle ages for a given size particle to avoid the expensive Monte-Carlo simulation associated with previous modeling applications. We discuss two different numerical schemes to approximate both the original Monte Carlo algorithm and the new AAM for this two-scale problem. The first scheme is based on the finite element formulation in space coupled with an existing backward-difference-formula-based ODE solver in time. The second scheme uses an integral equation based Krylov deferred correction (KDC) method and a fast elliptic solver (FES) for the resulting elliptic equations. Numerical results are presented to validate the new AAM algorithm, which is also shown to be more computationally efficient than the original Monte Carlo algorithm. We also demonstrate that the higher order KDC scheme is more efficient than the traditional finite element solution approach and this advantage becomes increasingly important as the desired accuracy of the solution increases. We also discuss issues of smoothness, which affect the efficiency of the KDC-FES approach, and outline additional algorithmic changes that would further improve the efficiency of these developing methods for a wide range of applications. PMID:20577570
NASA Technical Reports Server (NTRS)
Nemeth, Michael P.
2013-01-01
Nondimensional linear-bifurcation buckling equations for balanced, symmetrically laminated cylinders with negligible shell-wall anisotropies and subjected to uniform axial compression loads are presented. These equations are solved exactly for the practical case of simply supported ends. Nondimensional quantities are used to characterize the buckling behavior that consist of a stiffness-weighted length-to-radius parameter, a stiffness-weighted shell-thinness parameter, a shell-wall nonhomogeneity parameter, two orthotropy parameters, and a nondimensional buckling load. Ranges for the nondimensional parameters are established that encompass a wide range of laminated-wall constructions and numerous generic plots of nondimensional buckling load versus a stiffness-weighted length-to-radius ratio are presented for various combinations of the other parameters. These plots are expected to include many practical cases of interest to designers. Additionally, these plots show how the parameter values affect the distribution and size of the festoons forming each response curve and how they affect the attenuation of each response curve to the corresponding solution for an infinitely long cylinder. To aid in preliminary design studies, approximate formulas for the nondimensional buckling load are derived, and validated against the corresponding exact solution, that give the attenuated buckling response of an infinitely long cylinder in terms of the nondimensional parameters presented herein. A relatively small number of "master curves" are identified that give a nondimensional measure of the buckling load of an infinitely long cylinder as a function of the orthotropy and wall inhomogeneity parameters. These curves reduce greatly the complexity of the design-variable space as compared to representations that use dimensional quantities as design variables. As a result of their inherent simplicity, these master curves are anticipated to be useful in the ongoing development of
Gai, Litao; Bilige, Sudao; Jie, Yingmo
2016-01-01
In this paper, we successfully obtained the exact solutions and the approximate analytic solutions of the (2 + 1)-dimensional KP equation based on the Lie symmetry, the extended tanh method and the homotopy perturbation method. In first part, we obtained the symmetries of the (2 + 1)-dimensional KP equation based on the Wu-differential characteristic set algorithm and reduced it. In the second part, we constructed the abundant exact travelling wave solutions by using the extended tanh method. These solutions are expressed by the hyperbolic functions, the trigonometric functions and the rational functions respectively. It should be noted that when the parameters are taken as special values, some solitary wave solutions are derived from the hyperbolic function solutions. Finally, we apply the homotopy perturbation method to obtain the approximate analytic solutions based on four kinds of initial conditions.
Polak, E.
1994-12-31
Unlike the situation with most other problems, the concept of a solution to an optimization problem is not unique, since it includes global solutions, local solutions, and stationary points. Earlier definitions of a consistent approximation to an optimization problem were in terms of properties that ensured that the global minimizers of the approximating problems (as well as uniformly strict local minimizers) converge only to global minimizers (local minimizers) of the original problems. Our definition of a consistent approximation addresses the properties not only of global and local solutions of the approximating problems, but also of their stationary points. Hence we always consider a pair, consisting of an optimization problem and its optimality function, (P, {theta}), with the zeros of the optimality function being the stationary points of P. We define consistency of approximating problem-optimality function pairs, (P{sub N}, {theta}{sub N}) to (P, {theta}), in terms of the epigraphical convergence of the P{sub N} to P, and the hypographical convergence of the optimality functions {theta}{sub N} to {theta}. As a companion to the characterization of consistent approximations, we will present two types of {open_quotes}diagonalization{close_quotes} techniques for using consistent approximations and {open_quotes}hot starts{close_quotes} in obtaining an approximate solution of the original problems. The first is a {open_quotes}filter{close_quotes} type technique, similar to that used in conjunction with penalty functions, the second one is an adaptive discretization technique with nicer convergence properties. We will illustrate the use of our concept of consistent approximations with examples from semi-infinite optimization, optimal control, and shape optimization.
NASA Astrophysics Data System (ADS)
Lajohn, L. A.; Pratt, R. H.
2015-05-01
There is no simple parameter that can be used to predict when impulse approximation (IA) can yield accurate Compton scattering doubly differential cross sections (DDCS) in relativistic regimes. When Z is low, a small value of the parameter /q (where is the average initial electron momentum and q is the momentum transfer) suffices. For small Z the photon electron kinematic contribution described in relativistic S-matrix (SM) theory reduces to an expression, Xrel, which is present in the relativistic impulse approximation (RIA) formula for Compton DDCS. When Z is high, the S-Matrix photon electron kinematics no longer reduces to Xrel, and this along with the error characterized by the magnitude of /q contribute to the RIA error Δ. We demonstrate and illustrate in the form of contour plots that there are regimes of incident photon energy ωi and scattering angle θ in which the two types of errors at least partially cancel. Our calculations show that when θ is about 65° for Uranium K-shell scattering, Δ is less than 1% over an ωi range of 300 to 900 keV.
NASA Technical Reports Server (NTRS)
Hyer, M. W.; Cooper, D. E.; Cohen, D.
1985-01-01
The effects of a uniform temperature change on the stresses and deformations of composite tubes are investigated. The accuracy of an approximate solution based on the principle of complementary virtual work is determined. Interest centers on tube response away from the ends and so a planar elasticity approach is used. For the approximate solution a piecewise linear variation of stresses with the radial coordinate is assumed. The results from the approximate solution are compared with the elasticity solution. The stress predictions agree well, particularly peak interlaminar stresses. Surprisingly, the axial deformations also agree well. This, despite the fact that the deformations predicted by the approximate solution do not satisfy the interface displacement continuity conditions required by the elasticity solution. The study shows that the axial thermal expansion coefficient of tubes with a specific number of axial and circumferential layers depends on the stacking sequence. This is in contrast to classical lamination theory which predicts the expansion to be independent of the stacking arrangement. As expected, the sign and magnitude of the peak interlaminar stresses depends on stacking sequence.
NASA Astrophysics Data System (ADS)
Soltani, Peyman; Darudi, Ahmad; Moradi, Ali Reza; Amiri, Javad; Nehmetallah, Georges
2016-05-01
In this paper, the Transport of Intensity Equation (TIE) for testing of an aspheric surface is verified experimentally. Using simulation, a proper defocus distance Δ𝑧 that leads to an accurate solution of TIE is estimated whenever the conic constant and configuration of the experiment are known. To verify this procedure a non-nulled experiment for testing an aspheric is used. For verification of the solution, the results are compared with the Shack-Hartmann sensor. The theoretical method and experimental results are compared to validate the results.
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.
Lee, Ming-Wei; Hung, Cheng-Hung; Liao, Jung-Li; Cheng, Nan-Yu; Hou, Ming-Feng; Tseng, Sheng-Hao
2014-10-01
In this paper, we demonstrate that a scanning MEMS mirror can be employed to create a linear gradient line source that is equivalent to a planar source. This light source setup facilitates the use of diffusion models of increased orders of approximation having closed form solution, and thus enhance the efficiency and accuracy in sample optical properties recovery. In addition, compared with a regular planar light source, the linear gradient line source occupies much less source area and has an elevated measurement efficiency. We employed a δ-P1 diffusion equation with a closed form solution and carried out a phantom study to understand the performance of this new method in determining the absorption and scattering properties of turbid samples. Moreover, our Monte Carlo simulation results indicated that this geometry had probing depths comparable to those of the conventional diffuse reflectance measurement geometry with a source-detector separation of 3 mm. We expect that this new source setup would facilitate the investigating of superficial volumes of turbid samples in the wavelength regions where tissue absorption coefficients are comparable to scattering coefficients.
Singh, Brajesh K; Srivastava, Vineet K
2015-04-01
The main goal of this paper is to present a new approximate series solution of the multi-dimensional (heat-like) diffusion equation with time-fractional derivative in Caputo form using a semi-analytical approach: fractional-order reduced differential transform method (FRDTM). The efficiency of FRDTM is confirmed by considering four test problems of the multi-dimensional time fractional-order diffusion equation. FRDTM is a very efficient, effective and powerful mathematical tool which provides exact or very close approximate solutions for a wide range of real-world problems arising in engineering and natural sciences, modelled in terms of differential equations.
Singh, Brajesh K.; Srivastava, Vineet K.
2015-01-01
The main goal of this paper is to present a new approximate series solution of the multi-dimensional (heat-like) diffusion equation with time-fractional derivative in Caputo form using a semi-analytical approach: fractional-order reduced differential transform method (FRDTM). The efficiency of FRDTM is confirmed by considering four test problems of the multi-dimensional time fractional-order diffusion equation. FRDTM is a very efficient, effective and powerful mathematical tool which provides exact or very close approximate solutions for a wide range of real-world problems arising in engineering and natural sciences, modelled in terms of differential equations. PMID:26064639
Highly Accurate Beam Torsion Solutions Using the p-Version Finite Element Method
NASA Technical Reports Server (NTRS)
Smith, James P.
1996-01-01
A new treatment of the classical beam torsion boundary value problem is applied. Using the p-version finite element method with shape functions based on Legendre polynomials, torsion solutions for generic cross-sections comprised of isotropic materials are developed. Element shape functions for quadrilateral and triangular elements are discussed, and numerical examples are provided.
Alemgadmi, Khaled I. K. Suparmi; Cari; Deta, U. A.
2015-09-30
The approximate analytical solution of Schrodinger equation for Q-Deformed Rosen-Morse potential was investigated using Supersymmetry Quantum Mechanics (SUSY QM) method. The approximate bound state energy is given in the closed form and the corresponding approximate wave function for arbitrary l-state given for ground state wave function. The first excited state obtained using upper operator and ground state wave function. The special case is given for the ground state in various number of q. The existence of Rosen-Morse potential reduce energy spectra of system. The larger value of q, the smaller energy spectra of system.
Zeinali-Rafsanjani, B.; Mosleh-Shirazi, M. A.; Faghihi, R.; Karbasi, S.; Mosalaei, A.
2015-01-01
To accurately recompute dose distributions in chest-wall radiotherapy with 120 kVp kilovoltage X-rays, an MCNP4C Monte Carlo model is presented using a fast method that obviates the need to fully model the tube components. To validate the model, half-value layer (HVL), percentage depth doses (PDDs) and beam profiles were measured. Dose measurements were performed for a more complex situation using thermoluminescence dosimeters (TLDs) placed within a Rando phantom. The measured and computed first and second HVLs were 3.8, 10.3 mm Al and 3.8, 10.6 mm Al, respectively. The differences between measured and calculated PDDs and beam profiles in water were within 2 mm/2% for all data points. In the Rando phantom, differences for majority of data points were within 2%. The proposed model offered an approximately 9500-fold reduced run time compared to the conventional full simulation. The acceptable agreement, based on international criteria, between the simulations and the measurements validates the accuracy of the model for its use in treatment planning and radiobiological modeling studies of superficial therapies including chest-wall irradiation using kilovoltage beam. PMID:26170553
Ene, Remus-Daniel; Marinca, Vasile; Marinca, Bogdan
2016-01-01
Analytic approximate solutions using Optimal Homotopy Perturbation Method (OHPM) are given for steady boundary layer flow over a nonlinearly stretching wall in presence of partial slip at the boundary. The governing equations are reduced to nonlinear ordinary differential equation by means of similarity transformations. Some examples are considered and the effects of different parameters are shown. OHPM is a very efficient procedure, ensuring a very rapid convergence of the solutions after only two iterations.
Ene, Remus-Daniel; Marinca, Vasile; Marinca, Bogdan
2016-01-01
Analytic approximate solutions using Optimal Homotopy Perturbation Method (OHPM) are given for steady boundary layer flow over a nonlinearly stretching wall in presence of partial slip at the boundary. The governing equations are reduced to nonlinear ordinary differential equation by means of similarity transformations. Some examples are considered and the effects of different parameters are shown. OHPM is a very efficient procedure, ensuring a very rapid convergence of the solutions after only two iterations. PMID:27031232
Xiang, Yanhui; Jiang, Yiqi; Chao, Xiaomei; Wu, Qihan; Mo, Lei
2016-01-01
Approximate strategies are crucial in daily human life. The studies on the “difficulty effect” seen in approximate complex arithmetic have long been neglected. Here, we aimed to explore the brain mechanisms related to this difficulty effect in the case of complex addition, using event-related potential-based methods. Following previous path-finding studies, we used the inequality paradigm and different split sizes to induce the use of two approximate strategies for different difficulty levels. By comparing dependent variables from the medium- and large-split conditions, we anticipated being able to dissociate the effects of task difficulty based on approximate strategy in electrical components. In the fronto−central region, early P2 (150–250 ms) and an N400-like wave (250–700 ms) were significantly different between different difficulty levels. Differences in P2 correlated with the difficulty of separation of the approximate strategy from the early physical stimulus discrimination process, which is dominant before 200 ms, and differences in the putative N400 correlated with different difficulties of approximate strategy execution. Moreover, this difference may be linked to speech processing. In addition, differences were found in the fronto-central region, which may reflect the regulatory role of this part of the cortex in approximate strategy execution when solving complex arithmetic problems. PMID:27072753
Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment.
Poulain, Agnieszka; Kubicki, Maciej; Lecomte, Claude
2014-12-01
High-resolution crystal structure determination and spherical and multipolar refinement enabled an organic solid solution of 1-(4'-chlorophenyl)-2-methyl-4-nitro-1H-imidazole-5-carbonitrile and 5-bromo-1-(4'-chlorophenyl)-2-methyl-4-nitro-1H-imidazole to be found, which would not normally be revealed using only standard resolution data (ca 0.8 Å), as the disordered part is only visible at high resolution. Therefore, this new structure would have been reported as just another polymorphic form, even more reasonably as isostructural with other derivatives. To the best of our knowledge this is the first example of organic solid solution modelled via charge density Hansen-Coppens formalism and analysed by means of quantum theory of atoms in molecules (QTAIM) theory.
High-Order Accurate Solutions to the Helmholtz Equation in the Presence of Boundary Singularities
2015-03-31
restoring the design accuracy of the scheme in the presence of singularities at the boundary. While this method is well studied for low order methods...boundary. While this method is well studied for low order methods and for problems in which singularities arise from the geometry (e.g., corners), we adapt...Solution of multiple problems at low cost . . . . . . . . . . . . . . . . . . 56 3.3.2 Parameters of the computational setting
The accurate solution of Poisson's equation by expansion in Chebyshev polynomials
NASA Technical Reports Server (NTRS)
Haidvogel, D. B.; Zang, T.
1979-01-01
A Chebyshev expansion technique is applied to Poisson's equation on a square with homogeneous Dirichlet boundary conditions. The spectral equations are solved in two ways - by alternating direction and by matrix diagonalization methods. Solutions are sought to both oscillatory and mildly singular problems. The accuracy and efficiency of the Chebyshev approach compare favorably with those of standard second- and fourth-order finite-difference methods.
An Exact Solution for Geophysical Edge Waves in the {β}-Plane Approximation
NASA Astrophysics Data System (ADS)
Ionescu-Kruse, Delia
2015-12-01
By taking into account the {β}-plane effects, we provide an exact nonlinear solution to the geophysical edge-wave problem within the Lagrangian framework. This solution describes trapped waves propagating eastward or westward along a sloping beach with the shoreline parallel to the Equator.
NASA Astrophysics Data System (ADS)
Berselli, Luigi C.; Spirito, Stefano
2017-03-01
In this paper we consider the Navier-Stokes equations supplemented with either the Dirichlet or vorticity-based Navier slip boundary conditions. We prove that weak solutions obtained as limits of solutions of the Navier-Stokes-Voigt model satisfy the local energy inequality, and we also prove certain regularity results for the pressure. Moreover, in the periodic setting we prove that if the parameters are chosen in an appropriate way, then we can construct suitable weak solutions through a Fourier-Galerkin finite-dimensional approximation in the space variables.
NASA Technical Reports Server (NTRS)
Tal-Ezer, Hillel
1987-01-01
During the process of solving a mathematical model numerically, there is often a need to operate on a vector v by an operator which can be expressed as f(A) while A is NxN matrix (ex: exp(A), sin(A), A sup -1). Except for very simple matrices, it is impractical to construct the matrix f(A) explicitly. Usually an approximation to it is used. In the present research, an algorithm is developed which uses a polynomial approximation to f(A). It is reduced to a problem of approximating f(z) by a polynomial in z while z belongs to the domain D in the complex plane which includes all the eigenvalues of A. This problem of approximation is approached by interpolating the function f(z) in a certain set of points which is known to have some maximal properties. The approximation thus achieved is almost best. Implementing the algorithm to some practical problem is described. Since a solution to a linear system Ax = b is x= A sup -1 b, an iterative solution to it can be regarded as a polynomial approximation to f(A) = A sup -1. Implementing the algorithm in this case is also described.
Simulating higher-dimensional geometries in GADRAS using approximate one-dimensional solutions.
Thoreson, Gregory G.; Mitchell, Dean J; Harding, Lee T.
2013-02-01
The Gamma Detector Response and Analysis Software (GADRAS) software package is capable of simulating the radiation transport physics for one-dimensional models. Spherical shells are naturally one-dimensional, and have been the focus of development and benchmarking. However, some objects are not spherical in shape, such as cylinders and boxes. These are not one-dimensional. Simulating the radiation transport in two or three dimensions is unattractive because of the extra computation time required. To maintain computational efficiency, higher-dimensional geometries require approximations to simulate them in one-dimension. This report summarizes the theory behind these approximations, tests the theory against other simulations, and compares the results to experimental data. Based on the results, it is recommended that GADRAS users always attempt to approximate reality using spherical shells. However, if fissile material is present, it is imperative that the shape of the one-dimensional model matches the fissile material, including the use of slab and cylinder geometry.
Mutelet, Fabrice; Jaubert, Jean-Noël
2006-01-13
Activity coefficients at infinite dilution of 29 organic compounds in two room temperature ionic liquids were determined using inverse gas chromatography. The measurements were carried out at different temperatures between 323.15 and 343.15K. To establish the influence of concurrent retention mechanisms on the accuracy of activity coefficients at infinite dilution for 1-butyl-3-methylimidazolium octyl sulfate and 1-ethyl-3-methylimidazolium tosylate, phase loading studies of the net retention volume per gram of packing as a function of the percent phase loading were used. It is shown that most of the solutes are retained largely by partition with a small contribution from adsorption on 1-butyl-3-methylimidazolium octyl sulfate and that the n-alkanes are retained predominantly by interfacial adsorption on 1-ethyl-3-methylimidazolium tosylate.
Design and Construction Solutions in the Accurate Realization of NCSX Magnetic Fields
Heitzenroeder, P.; Dudek, Lawrence E.; Brooks, Arthur W.; Viola, Michael E.; Brown, Thomas; Neilson, George H.; Zarnstorff, Michael C.; Rej, Donald; Cole,Michael J.; Freudenberg, Kevin D.; Harris J. H.; McGinnis, Gary
2008-09-29
The National Compact Stellarator Experiment, NCSX, is being constructed at the Princeton Plasma Physics Laboratory (PPPL) in partnership with the Oak Ridge national Laboratory. The goal of NCSX is to provide the understanding necessary to develop an attractive, disruption free, steady state compact stellaratorbased reactor design. This paper describes the recently revised designs of the critical interfaces between the modular coils, the construction solutions developed to meet assembly tolerances, and the recently revised trim coil system that provides the required compensation to correct for the “as built” conditions and to allow flexibility in the disposition of as-built conditions. In May, 2008, the sponsor decided to terminate the NCSX project due to growth in the project’s cost and schedule estimates. However significant technical challenges in design and construction were overcome, greatly reducing the risk in the remaining work to complete the project.
Hong Xinguo; Hao Quan
2009-01-15
In this paper, we report a method of precise in situ x-ray scattering measurements on protein solutions using small stationary sample cells. Although reduction in the radiation damage induced by intense synchrotron radiation sources is indispensable for the correct interpretation of scattering data, there is still a lack of effective methods to overcome radiation-induced aggregation and extract scattering profiles free from chemical or structural damage. It is found that radiation-induced aggregation mainly begins on the surface of the sample cell and grows along the beam path; the diameter of the damaged region is comparable to the x-ray beam size. Radiation-induced aggregation can be effectively avoided by using a two-dimensional scan (2D mode), with an interval as small as 1.5 times the beam size, at low temperature (e.g., 4 deg. C). A radiation sensitive protein, bovine hemoglobin, was used to test the method. A standard deviation of less than 5% in the small angle region was observed from a series of nine spectra recorded in 2D mode, in contrast to the intensity variation seen using the conventional stationary technique, which can exceed 100%. Wide-angle x-ray scattering data were collected at a standard macromolecular diffraction station using the same data collection protocol and showed a good signal/noise ratio (better than the reported data on the same protein using a flow cell). The results indicate that this method is an effective approach for obtaining precise measurements of protein solution scattering.
NASA Astrophysics Data System (ADS)
Hong, Xinguo; Hao, Quan
2009-01-01
In this paper, we report a method of precise in situ x-ray scattering measurements on protein solutions using small stationary sample cells. Although reduction in the radiation damage induced by intense synchrotron radiation sources is indispensable for the correct interpretation of scattering data, there is still a lack of effective methods to overcome radiation-induced aggregation and extract scattering profiles free from chemical or structural damage. It is found that radiation-induced aggregation mainly begins on the surface of the sample cell and grows along the beam path; the diameter of the damaged region is comparable to the x-ray beam size. Radiation-induced aggregation can be effectively avoided by using a two-dimensional scan (2D mode), with an interval as small as 1.5 times the beam size, at low temperature (e.g., 4 °C). A radiation sensitive protein, bovine hemoglobin, was used to test the method. A standard deviation of less than 5% in the small angle region was observed from a series of nine spectra recorded in 2D mode, in contrast to the intensity variation seen using the conventional stationary technique, which can exceed 100%. Wide-angle x-ray scattering data were collected at a standard macromolecular diffraction station using the same data collection protocol and showed a good signal/noise ratio (better than the reported data on the same protein using a flow cell). The results indicate that this method is an effective approach for obtaining precise measurements of protein solution scattering.
NASA Astrophysics Data System (ADS)
Henniger, R.; Obrist, D.; Kleiser, L.
2010-05-01
The emergence of "petascale" supercomputers requires us to develop today's simulation codes for (incompressible) flows by codes which are using numerical schemes and methods that are better able to exploit the offered computational power. In that spirit, we present a massively parallel high-order Navier-Stokes solver for large incompressible flow problems in three dimensions. The governing equations are discretized with finite differences in space and a semi-implicit time integration scheme. This discretization leads to a large linear system of equations which is solved with a cascade of iterative solvers. The iterative solver for the pressure uses a highly efficient commutation-based preconditioner which is robust with respect to grid stretching. The efficiency of the implementation is further enhanced by carefully setting the (adaptive) termination criteria for the different iterative solvers. The computational work is distributed to different processing units by a geometric data decomposition in all three dimensions. This decomposition scheme ensures a low communication overhead and excellent scaling capabilities. The discretization is thoroughly validated. First, we verify the convergence orders of the spatial and temporal discretizations for a forced channel flow. Second, we analyze the iterative solution technique by investigating the absolute accuracy of the implementation with respect to the different termination criteria. Third, Orr-Sommerfeld and Squire eigenmodes for plane Poiseuille flow are simulated and compared to analytical results. Fourth, the practical applicability of the implementation is tested for transitional and turbulent channel flow. The results are compared to solutions from a pseudospectral solver. Subsequently, the performance of the commutation-based preconditioner for the pressure iteration is demonstrated. Finally, the excellent parallel scalability of the proposed method is demonstrated with a weak and a strong scaling test on up to
Hassouna, M Sabry; Farag, A A
2007-09-01
A wide range of computer vision applications require an accurate solution of a particular Hamilton- Jacobi (HJ) equation, known as the Eikonal equation. In this paper, we propose an improved version of the fast marching method (FMM) that is highly accurate for both 2D and 3D Cartesian domains. The new method is called multi-stencils fast marching (MSFM), which computes the solution at each grid point by solving the Eikonal equation along several stencils and then picks the solution that satisfies the upwind condition. The stencils are centered at each grid point and cover its entire nearest neighbors. In 2D space, 2 stencils cover the 8-neighbors of the point, while in 3D space, 6 stencils cover its 26-neighbors. For those stencils that are not aligned with the natural coordinate system, the Eikonal equation is derived using directional derivatives and then solved using higher order finite difference schemes. The accuracy of the proposed method over the state-of-the-art FMM-based techniques has been demonstrated through comprehensive numerical experiments.
NASA Astrophysics Data System (ADS)
Tocci, Michael D.; Kelley, C. T.; Miller, Cass T.
The pressure-head form of Richards' equation (RE) is difficult to solve accurately using standard time integration methods. For example, mass balance errors grow as the integration progresses unless very small time steps are taken. Further, RE may be solved for many problems more economically and robustly with variable-size time steps rather than with a constant time-step size, but variable step-size methods applied to date have relied upon empirical approaches to control step size, which do not explicitly control temporal truncation error of the solution. We show how a differential algebrain equation implementation of the method of lines can give solutions to RE that are accurate, have good mass balance properties, explicitly control temporal truncation error, and are more economical than standard approaches for a wide range of solution accuracy. We detail changes to a standard integrator, DASPK, that improves efficiency for the test problems considered, and we advocate the use of this approach for both RE and other problems involving subsurface flow and transport phenomena.
An approximate method for solution to variable moment of inertia problems
NASA Technical Reports Server (NTRS)
Beans, E. W.
1981-01-01
An approximation method is presented for reducing a nonlinear differential equation (for the 'weather vaning' motion of a wind turbine) to an equivalent constant moment of inertia problem. The integrated average of the moment of inertia is determined. Cycle time was found to be the equivalent cycle time if the rotating speed is 4 times greater than the system's minimum natural frequency.
Duan, Qianqian; Yang, Genke; Xu, Guanglin; Pan, Changchun
2014-01-01
This paper is devoted to develop an approximation method for scheduling refinery crude oil operations by taking into consideration the demand uncertainty. In the stochastic model the demand uncertainty is modeled as random variables which follow a joint multivariate distribution with a specific correlation structure. Compared to deterministic models in existing works, the stochastic model can be more practical for optimizing crude oil operations. Using joint chance constraints, the demand uncertainty is treated by specifying proximity level on the satisfaction of product demands. However, the joint chance constraints usually hold strong nonlinearity and consequently, it is still hard to handle it directly. In this paper, an approximation method combines a relax-and-tight technique to approximately transform the joint chance constraints to a serial of parameterized linear constraints so that the complicated problem can be attacked iteratively. The basic idea behind this approach is to approximate, as much as possible, nonlinear constraints by a lot of easily handled linear constraints which will lead to a well balance between the problem complexity and tractability. Case studies are conducted to demonstrate the proposed methods. Results show that the operation cost can be reduced effectively compared with the case without considering the demand correlation.
Energy expenditure during level human walking: seeking a simple and accurate predictive solution.
Ludlow, Lindsay W; Weyand, Peter G
2016-03-01
Accurate prediction of the metabolic energy that walking requires can inform numerous health, bodily status, and fitness outcomes. We adopted a two-step approach to identifying a concise, generalized equation for predicting level human walking metabolism. Using literature-aggregated values we compared 1) the predictive accuracy of three literature equations: American College of Sports Medicine (ACSM), Pandolf et al., and Height-Weight-Speed (HWS); and 2) the goodness-of-fit possible from one- vs. two-component descriptions of walking metabolism. Literature metabolic rate values (n = 127; speed range = 0.4 to 1.9 m/s) were aggregated from 25 subject populations (n = 5-42) whose means spanned a 1.8-fold range of heights and a 4.2-fold range of weights. Population-specific resting metabolic rates (V̇o2 rest) were determined using standardized equations. Our first finding was that the ACSM and Pandolf et al. equations underpredicted nearly all 127 literature-aggregated values. Consequently, their standard errors of estimate (SEE) were nearly four times greater than those of the HWS equation (4.51 and 4.39 vs. 1.13 ml O2·kg(-1)·min(-1), respectively). For our second comparison, empirical best-fit relationships for walking metabolism were derived from the data set in one- and two-component forms for three V̇o2-speed model types: linear (∝V(1.0)), exponential (∝V(2.0)), and exponential/height (∝V(2.0)/Ht). We found that the proportion of variance (R(2)) accounted for, when averaged across the three model types, was substantially lower for one- vs. two-component versions (0.63 ± 0.1 vs. 0.90 ± 0.03) and the predictive errors were nearly twice as great (SEE = 2.22 vs. 1.21 ml O2·kg(-1)·min(-1)). Our final analysis identified the following concise, generalized equation for predicting level human walking metabolism: V̇o2 total = V̇o2 rest + 3.85 + 5.97·V(2)/Ht (where V is measured in m/s, Ht in meters, and V̇o2 in ml O2·kg(-1)·min(-1)).
State of ions in electrolyte solutions in the ionic-plasma approximation
Baldanov, M.M.; Mokhosoev, M.V.
1986-04-01
This paper examines the state of ions in the framework of the concept of an ionic plasma. Results are presented of the evaluations of the equivalent conductivity of lithium chloride in aqueous solutions at 18 C. The Debye-Falkenhagne effect and the Wien effect are discussed. The proposed interpretation of the state of ions in electrolyte solutions gives a more natural and more systematic explanation for such factors as the Debye-Falkenhagen dispersion of the electrical conductivity, the Wien effect, and the activity coefficients of electrolytes.
Goličnik, Marko
2011-04-15
Various explicit reformulations of time-dependent solutions for the classical two-step irreversible Michaelis-Menten enzyme reaction model have been described recently. In the current study, I present further improvements in terms of a generalized integrated form of the Michaelis-Menten equation for computation of substrate or product concentrations as functions of time for more real-world, enzyme-catalyzed reactions affected by the product. The explicit equations presented here can be considered as a simpler and useful alternative to the exact solution for the generalized integrated Michaelis-Menten equation when fitted to time course data using standard curve-fitting software.
Shahbazi, Mohammad; Saranlı, Uluç; Babuška, Robert; Lopes, Gabriel A D
2016-12-05
This paper introduces approximate time-domain solutions to the otherwise non-integrable double-stance dynamics of the 'bipedal' spring-loaded inverted pendulum (B-SLIP) in the presence of non-negligible damping. We first introduce an auxiliary system whose behavior under certain conditions is approximately equivalent to the B-SLIP in double-stance. Then, we derive approximate solutions to the dynamics of the new system following two different methods: (i) updated-momentum approach that can deal with both the lossy and lossless B-SLIP models, and (ii) perturbation-based approach following which we only derive a solution to the lossless case. The prediction performance of each method is characterized via a comprehensive numerical analysis. The derived representations are computationally very efficient compared to numerical integrations, and, hence, are suitable for online planning, increasing the autonomy of walking robots. Two application examples of walking gait control are presented. The proposed solutions can serve as instrumental tools in various fields such as control in legged robotics and human motion understanding in biomechanics.
Heat flux solutions of the 13-moment approximation transport equations in a multispecies gas
Jian Wu; Taieb, C.
1993-09-01
The authors study steady state heat flux equations by means of the 13-moment approximation for situations applicable to aeronomy and space plasmas. They compare their results with Fourier`s law applied to similar problems, to test validity conditions for it. They look at the flux of oxygen and hydrogen ions in the high-latitude ionosphere, and compare calculations with observations from EISCAT radar measurements. These plasma components are observed to have strongly non-Maxwellian distributions.
Approximate Analytic Solutions for the Primary Auroral Electron Flux and Related Quantities.
1981-03-03
Preliminary Remarks 18 8.2 Unidirectional- Monoenergetic Incident Flux 19 8.3 Isotropic-Maxwellian Incident Flux 20 8.4 Isotropic- Monoenergetic Incident...PSEUDOPARTICLES To APPROXIMATE THE SUMS 25 51 Contents 11. COMPARISONS 28 11. 1 Preliminary Remarks 28 11. 2 Comparisons for Isotropic - Monoenerget ie...the Analytic, Range, and Rees Models for 10, 5, and 2 KeV Isotrqpic- Monoenergetic Sources Each Containing 1 erg/cm s 30 6. Incident Maxwellian Energy
Approximate yet Confident Solution for a Parametric Oscillator in a Kerr Medium
NASA Astrophysics Data System (ADS)
Román-Ancheyta, R.; Berrondo, M.; Récamier, J.
2016-03-01
We study the temporal evolution of a coherent state under the action of a parametric oscillator immersed in a nonlinear Kerr-like medium. Applying a self consistent method we obtain an approximate time evolution operator. This operator behaves like a squeezing operator due to the temporal dependence of the oscillator's frequency. We analyze Mandel's parameter, the presence of squeezing in the field quadratures and the generation of photons from the vacuum state.
NASA Astrophysics Data System (ADS)
Belolipetskii, A. A.; Ter-Krikorov, A. M.
2016-11-01
The functional equation f( x,ɛ) = 0 containing a small parameter ɛ and admitting regular and singular degeneracy as ɛ → 0 is considered. By the methods of small parameter, a function x n 0(ɛ) satisfying this equation within a residual error of O(ɛ n+1) is found. A modified Newton's sequence starting from the element x n 0(ɛ) is constructed. The existence of the limit of Newton's sequence is based on the NK theorem proven in this work (a new variant of the proof of the Kantorovich theorem substantiating the convergence of Newton's iterative sequence). The deviation of the limit of Newton's sequence from the initial approximation x n 0(ɛ) has the order of O(ɛ n+1), which proves the asymptotic character of the approximation x n 0(ɛ). The method proposed is implemented in constructing an asymptotic approximation of a system of ordinary differential equations on a finite or infinite time interval with a small parameter multiplying the derivatives, but it can be applied to a wider class of functional equations with a small parameters.
Technology Transfer Automated Retrieval System (TEKTRAN)
The system of governing equations of a simplified slab model of the uniformly-mixed, purely convective, diurnal atmospheric boundary layer (ABL) is shown to allow immediate solutions for the potential temperature and specific humidity as functions of the ABL height and net radiation when expressed i...
NASA Astrophysics Data System (ADS)
Pantellini, Filippo; Griton, Léa
2016-10-01
The spatial structure of a steady state plasma flow is shaped by the standing modes with local phase velocity exactly opposite to the flow velocity. The general procedure of finding the wave vectors of all possible standing MHD modes in any given point of a stationary flow requires numerically solving an algebraic equation. We present the graphical procedure (already mentioned by some authors in the 1960's) along with the exact solution for the Alfvén mode and approximate analytic solutions for both fast and slow modes. The technique can be used to identify MHD modes in space and laboratory plasmas as well as in numerical simulations.
NASA Technical Reports Server (NTRS)
Hinata, S.
1989-01-01
An approximate analytic solution of a set of nonlinear model alpha-omega-dynamo equations is obtained. The reaction of the Lorentz force on the velocity shear which stretches and, hence, amplifies the magnetic field is incorporated into the model. To single out the effect of the Lorentz force on the omega-effect, the effect of the Lorentz force on the alpha-effect is neglected in this study. The solution represents a nonlinear oscillation with the amplitude and period determined by the dynamo number N. The amplitude is proportional to N - 1, while the period is almost exactly the same as the dissipation time of the unstable mode (proportional to N).
NASA Astrophysics Data System (ADS)
Talib, Imran; Belgacem, Fethi Bin Muhammad; Asif, Naseer Ahmad; Khalil, Hammad
2017-01-01
In this research article, we derive and analyze an efficient spectral method based on the operational matrices of three dimensional orthogonal Jacobi polynomials to solve numerically the mixed partial derivatives type multi-terms high dimensions generalized class of fractional order partial differential equations. We transform the considered fractional order problem to an easily solvable algebraic equations with the aid of the operational matrices. Being easily solvable, the associated algebraic system leads to finding the solution of the problem. Some test problems are considered to confirm the accuracy and validity of the proposed numerical method. The convergence of the method is ensured by comparing our Matlab software simulations based obtained results with the exact solutions in the literature, yielding negligible errors. Moreover, comparative results discussed in the literature are extended and improved in this study.
Kim, S.
1994-12-31
Parallel iterative procedures based on domain decomposition techniques are defined and analyzed for the numerical solution of wave propagation by finite element and finite difference methods. For finite element methods, in a Lagrangian framework, an efficient way for choosing the algorithm parameter as well as the algorithm convergence are indicated. Some heuristic arguments for finding the algorithm parameter for finite difference schemes are addressed. Numerical results are presented to indicate the effectiveness of the methods.
Delfino, A.; Silva, J.B.; Malheiro, M.
2006-03-15
We study nuclear matter, at the mean-field approximation, by considering as equal the values of the scalar and the vector density in the Walecka model, which is a very reasonable approximation up to the nuclear matter saturation density. It turns out that the model has an analytical solution for the scalar and vector couplings as functions only of the nuclear matter density and binding energy. The nuclear matter properties are very close to the original version of the model. This solution allows us to show that the correlation between the binding energy and the saturation density is Coester line like. The liquid-gas phase transition is also studied and the critical and flash temperatures are again very similar to the original ones.
Dodd, R. J.
1996-01-01
I present simple analytical methods for computing the properties of ground and excited states of Bose-Einstein condensates, and compare their results to extensive numerical simulations. I consider the effect of vortices in the condensate for both positive and negative scattering lengths, a, and find an analytical expression for the large-N0 limit of the vortex critical frequency for a > 0, by approximate solution of the time-independent nonlinear Schrödinger equation. PMID:27805107
NASA Astrophysics Data System (ADS)
Ikot, Akpan N.; Maghsoodi, Elham; Hassanabadi, Hassan; Obu, Joseph A.
2014-05-01
In this paper, we obtain the approximate analytical bound-state solutions of the Dirac particle with the generalized Yukawa potential within the framework of spin and pseudospin symmetries for the arbitrary к state with a generalized tensor interaction. The generalized parametric Nikiforov-Uvarov method is used to obtain the energy eigenvalues and the corresponding wave functions in closed form. We also report some numerical results and present figures to show the effect of the tensor interaction.
NASA Astrophysics Data System (ADS)
Hamzavi, Majid; Rajabi, Ali Akbar; Amirfakhrian, Majid
2013-09-01
The trigonometric Pöschl-Teller (PT) potential describes the diatomic molecular vibration. In this paper, we study the approximate solutions of the radial Klein-Gordon (KG) equation for the rotating trigonometric PT potential using the Nikiforov-Uvarov (NU) method. The energy eigenvalues and their corresponding eigenfunctions are calculated for arbitrary l-states in closed form. We obtain the non-relativistic limit and present some numerical results for both relativistic and non-relativistic cases.
Dodd, R J
1996-01-01
I present simple analytical methods for computing the properties of ground and excited states of Bose-Einstein condensates, and compare their results to extensive numerical simulations. I consider the effect of vortices in the condensate for both positive and negative scattering lengths, a, and find an analytical expression for the large-N0 limit of the vortex critical frequency for a > 0, by approximate solution of the time-independent nonlinear Schrödinger equation.
Traytak, Sergey D
2014-06-14
The anisotropic 3D equation describing the pointlike particles diffusion in slender impermeable tubes of revolution with cross section smoothly depending on the longitudinal coordinate is the object of our study. We use singular perturbations approach to find the rigorous asymptotic expression for the local particles concentration as an expansion in the ratio of the characteristic transversal and longitudinal diffusion relaxation times. The corresponding leading-term approximation is a generalization of well-known Fick-Jacobs approximation. This result allowed us to delineate the conditions on temporal and spatial scales under which the Fick-Jacobs approximation is valid. A striking analogy between solution of our problem and the method of inner-outer expansions for low Knudsen numbers gas kinetic theory is established. With the aid of this analogy we clarify the physical and mathematical meaning of the obtained results.
NASA Astrophysics Data System (ADS)
Traytak, Sergey D.
2014-06-01
The anisotropic 3D equation describing the pointlike particles diffusion in slender impermeable tubes of revolution with cross section smoothly depending on the longitudinal coordinate is the object of our study. We use singular perturbations approach to find the rigorous asymptotic expression for the local particles concentration as an expansion in the ratio of the characteristic transversal and longitudinal diffusion relaxation times. The corresponding leading-term approximation is a generalization of well-known Fick-Jacobs approximation. This result allowed us to delineate the conditions on temporal and spatial scales under which the Fick-Jacobs approximation is valid. A striking analogy between solution of our problem and the method of inner-outer expansions for low Knudsen numbers gas kinetic theory is established. With the aid of this analogy we clarify the physical and mathematical meaning of the obtained results.
Traytak, Sergey D.
2014-06-14
The anisotropic 3D equation describing the pointlike particles diffusion in slender impermeable tubes of revolution with cross section smoothly depending on the longitudinal coordinate is the object of our study. We use singular perturbations approach to find the rigorous asymptotic expression for the local particles concentration as an expansion in the ratio of the characteristic transversal and longitudinal diffusion relaxation times. The corresponding leading-term approximation is a generalization of well-known Fick-Jacobs approximation. This result allowed us to delineate the conditions on temporal and spatial scales under which the Fick-Jacobs approximation is valid. A striking analogy between solution of our problem and the method of inner-outer expansions for low Knudsen numbers gas kinetic theory is established. With the aid of this analogy we clarify the physical and mathematical meaning of the obtained results.
Some examples of exact and approximate solutions in small particle scattering - A progress report
NASA Technical Reports Server (NTRS)
Greenberg, J. M.
1974-01-01
The formulation of basic equations from which the scattering of radiation by a localized variation in a medium is discussed. These equations are developed in both the differential and the integral form. Primary interest is in the scattering of electromagnetic waves for which the solution of the vector wave equation with appropriate boundary conditions must be considered. Scalar scattering by an infinite homogeneous isotropic circular cylinder, and scattering of electromagnetic waves by infinite circular cylinders are treated, and the case of the finite circular cylinder is considered. A procedure is given for obtaining angular scattering distributions from spheroids.
An approximate closed-form solution for lead lag damping of rotor blades in hover
NASA Technical Reports Server (NTRS)
Peters, D. A.
1975-01-01
Simple stability methods are used to derive an approximate, closed-form expression for the lead-lag damping of rotor blades in hover. Destabilizing terms are shown to be a result of two dynamic mechanisms. First, the destabilizing aerodynamic forces that can occur when blade lift is higher than a critical value are maximized when the blade motion is in a straight line equidistant from the blade chord and the average direction of the air flow velocity. This condition occurs when the Coriolis terms vanish and when the elastic coupling terms align the blade motion with this least stable direction. Second, the nonconservative stiffness terms that result from pitch-flap or pitch-lag coupling can add or subtract energy from the system depending upon whether the motion of the blade tip is clockwise or counterclockwise.
NASA Technical Reports Server (NTRS)
White, C. W.
1981-01-01
The computational efficiency of the impedance type loads prediction method was studied. Three goals were addressed: devise a method to make the impedance method operate more efficiently in the computer; assess the accuracy and convenience of the method for determining the effect of design changes; and investigate the use of the method to identify design changes for reduction of payload loads. The method is suitable for calculation of dynamic response in either the frequency or time domain. It is concluded that: the choice of an orthogonal coordinate system will allow the impedance method to operate more efficiently in the computer; the approximate mode impedance technique is adequate for determining the effect of design changes, and is applicable for both statically determinate and statically indeterminate payload attachments; and beneficial design changes to reduce payload loads can be identified by the combined application of impedance techniques and energy distribution review techniques.
NASA Astrophysics Data System (ADS)
Korneev, V. G.
2016-11-01
Efficiency of the error control of numerical solutions of partial differential equations entirely depends on the two factors: accuracy of an a posteriori error majorant and the computational cost of its evaluation for some test function/vector-function plus the cost of the latter. In the paper consistency of an a posteriori bound implies that it is the same in the order with the respective unimprovable a priori bound. Therefore, it is the basic characteristic related to the first factor. The paper is dedicated to the elliptic diffusion-reaction equations. We present a guaranteed robust a posteriori error majorant effective at any nonnegative constant reaction coefficient (r.c.). For a wide range of finite element solutions on a quasiuniform meshes the majorant is consistent. For big values of r.c. the majorant coincides with the majorant of Aubin (1972), which, as it is known, for relatively small r.c. (< ch -2 ) is inconsistent and looses its sense at r.c. approaching zero. Our majorant improves also some other majorants derived for the Poisson and reaction-diffusion equations.
Solution of nonlinear time-dependent PDEs through componentwise approximation of matrix functions
NASA Astrophysics Data System (ADS)
Cibotarica, Alexandru; Lambers, James V.; Palchak, Elisabeth M.
2016-09-01
Exponential propagation iterative (EPI) methods provide an efficient approach to the solution of large stiff systems of ODEs, compared to standard integrators. However, the bulk of the computational effort in these methods is due to products of matrix functions and vectors, which can become very costly at high resolution due to an increase in the number of Krylov projection steps needed to maintain accuracy. In this paper, it is proposed to modify EPI methods by using Krylov subspace spectral (KSS) methods, instead of standard Krylov projection methods, to compute products of matrix functions and vectors. Numerical experiments demonstrate that this modification causes the number of Krylov projection steps to become bounded independently of the grid size, thus dramatically improving efficiency and scalability. As a result, for each test problem featured, as the total number of grid points increases, the growth in computation time is just below linear, while other methods achieved this only on selected test problems or not at all.
McKinley, M.S.; Rahnema, F.
2002-06-26
A second-order response matrix method is developed for solving the diffusion equation in a coarse-mesh grid. In this method, the problem domain is divided into a grid of coarse meshes (nodes) of the size of a fuel assembly. Then, by using the fact that all nodes have the same eigenvalue, an equation is developed for the node interface current to flux ratio. The fine-mesh solution in the domain is then obtained by evaluating perturbation expressions for the core eigenvalue and the flux with the node interface current to flux ratios and the precomputed Green's functions for the unique assemblies in the system. The Green's functions and the perturbation expressions for the eigenvalue and flux are based on a high-order boundary condition perturbation method developed recently. Two example problems are used to assess the accuracy of the new method.
Cobb, J.W.
1995-02-01
There is an increasing need for more accurate numerical methods for large-scale nonlinear magneto-fluid turbulence calculations. These methods should not only increase the current state of the art in terms of accuracy, but should also continue to optimize other desired properties such as simplicity, minimized computation, minimized memory requirements, and robust stability. This includes the ability to stably solve stiff problems with long time-steps. This work discusses a general methodology for deriving higher-order numerical methods. It also discusses how the selection of various choices can affect the desired properties. The explicit discussion focuses on third-order Runge-Kutta methods, including general solutions and five examples. The study investigates the linear numerical analysis of these methods, including their accuracy, general stability, and stiff stability. Additional appendices discuss linear multistep methods, discuss directions for further work, and exhibit numerical analysis results for some other commonly used lower-order methods.
NASA Astrophysics Data System (ADS)
Barry, D. A.; Parlange, J.-Y.; Li, L.; Jeng, D.-S.; Crapper, M.
2005-10-01
The solution to the Green and Ampt infiltration equation is expressible in terms of the Lambert W-1 function. Approximations for Green and Ampt infiltration are thus derivable from approximations for the W-1 function and vice versa. An infinite family of asymptotic expansions to W-1 is presented. Although these expansions do not converge near the branch point of the W function (corresponds to Green-Ampt infiltration with immediate ponding), a method is presented for approximating W-1 that is exact at the branch point and asymptotically, with interpolation between these limits. Some existing and several new simple and compact yet robust approximations applicable to Green-Ampt infiltration and flux are presented, the most accurate of which has a maximum relative error of 5 × 10 -5%. This error is orders of magnitude lower than any existing analytical approximations.
Sit, Atilla; Wu, Zhijun; Yuan, Yaxiang
2009-11-01
We propose a new geometric buildup algorithm for the solution of the distance geometry problem in protein modeling, which can prevent the accumulation of the rounding errors in the buildup calculations successfully and also tolerate small errors in given distances. In this algorithm, we use all instead of a subset of available distances for the determination of each unknown atom and obtain the position of the atom by using a least-squares approximation instead of an exact solution to the system of distance equations. We show that the least-squares approximation can be obtained by using a special singular value decomposition method, which not only tolerates and minimizes small distance errors, but also prevents the rounding errors from propagation effectively, especially when the distance data is sparse. We describe the least-squares formulations and their solution methods, and present the test results from applying the new algorithm for the determination of a set of protein structures with varying degrees of availability and accuracy of the distances. We show that the new development of the algorithm increases the modeling ability, and improves stability and robustness of the geometric buildup approach significantly from both theoretical and practical points of view.
NASA Astrophysics Data System (ADS)
Dodin, Amro; Tscherbul, Timur V.; Brumer, Paul
2016-06-01
Closed-form analytic solutions to non-secular Bloch-Redfield master equations for quantum dynamics of a V-type system driven by weak coupling to a thermal bath, relevant to light harvesting processes, are obtained and discussed. We focus on noise-induced Fano coherences among the excited states induced by incoherent driving of the V-system initially in the ground state. For suddenly turned-on incoherent driving, the time evolution of the coherences is determined by the damping parameter ζ = /1 2 ( γ 1 + γ 2) / Δ p , where γi are the radiative decay rates of the excited levels i = 1, 2, and Δ p = √{ Δ 2 + ( 1 - p 2) γ 1 γ 2 } depends on the excited-state level splitting Δ > 0 and the angle between the transition dipole moments in the energy basis. The coherences oscillate as a function of time in the underdamped limit (ζ ≫ 1), approach a long-lived quasi-steady state in the overdamped limit (ζ ≪ 1), and display an intermediate behavior at critical damping (ζ = 1). The sudden incoherent turn-on is shown to generate a mixture of excited eigenstates |e1> and |e2> and their in-phase coherent superposition | ϕ + > = /1 √{ r 1 + r 2 } ( √{ r 1 } | e 1 > + √{ r 2 } | e 2 >) , which is remarkably long-lived in the overdamped limit (where r1 and r2 are the incoherent pumping rates). Formation of this coherent superposition enhances the decay rate from the excited states to the ground state. In the strongly asymmetric V-system where the coupling strengths between the ground state and the excited states differ significantly, additional asymptotic quasistationary coherences are identified, which arise due to slow equilibration of one of the excited states. Finally, we demonstrate that noise-induced Fano coherences are maximized with respect to populations when r1 = r2 and the transition dipole moments are fully aligned.
Dodin, Amro; Tscherbul, Timur V; Brumer, Paul
2016-06-28
Closed-form analytic solutions to non-secular Bloch-Redfield master equations for quantum dynamics of a V-type system driven by weak coupling to a thermal bath, relevant to light harvesting processes, are obtained and discussed. We focus on noise-induced Fano coherences among the excited states induced by incoherent driving of the V-system initially in the ground state. For suddenly turned-on incoherent driving, the time evolution of the coherences is determined by the damping parameter ζ=12(γ1+γ2)/Δp, where γi are the radiative decay rates of the excited levels i = 1, 2, and Δp=Δ(2)+(1-p(2))γ1γ2 depends on the excited-state level splitting Δ > 0 and the angle between the transition dipole moments in the energy basis. The coherences oscillate as a function of time in the underdamped limit (ζ ≫ 1), approach a long-lived quasi-steady state in the overdamped limit (ζ ≪ 1), and display an intermediate behavior at critical damping (ζ = 1). The sudden incoherent turn-on is shown to generate a mixture of excited eigenstates |e1〉 and |e2〉 and their in-phase coherent superposition |ϕ+〉=1r1+r2(r1|e1〉+r2|e2〉), which is remarkably long-lived in the overdamped limit (where r1 and r2 are the incoherent pumping rates). Formation of this coherent superposition enhances the decay rate from the excited states to the ground state. In the strongly asymmetric V-system where the coupling strengths between the ground state and the excited states differ significantly, additional asymptotic quasistationary coherences are identified, which arise due to slow equilibration of one of the excited states. Finally, we demonstrate that noise-induced Fano coherences are maximized with respect to populations when r1 = r2 and the transition dipole moments are fully aligned.
NASA Technical Reports Server (NTRS)
Ratkiewicz, Romana E.; Scherer, Klaus; Fahr, Hans J.; Cuzzi, Jeffrey N. (Technical Monitor)
1994-01-01
The solar system is in relative motion with respect to the ambient interstellar medium. The supersonic solar wind is expected to pass through the termination shock, thus the solar wind plasma eventually has to enter into an asymptotic outflow geometry appropriately adopted to this counterflow situation. Many attempts have been done to simulate the interaction between the solar wind and the LISM numerically. In this paper we generalize a Parker type analytical solution of the counterflow. The idea is to introduce a special kind of compressibility of the solar wind flow. With the assumption that only a transversal component of the density gradient normal to the flow lines exists we are able to calculate a full set of hydrodynamical quantities describing the circumsolar flow field of a Sun moving through the LISM. The equations governing the velocity and density fields lead to analytical solutions which can be taken as good approximations to the more general case of compressible plasma flows.
NASA Astrophysics Data System (ADS)
Stukel, Michael R.; Landry, Michael R.; Ohman, Mark D.; Goericke, Ralf; Samo, Ty; Benitez-Nelson, Claudia R.
2012-03-01
Despite the increasing use of linear inverse modeling techniques to elucidate fluxes in undersampled marine ecosystems, the accuracy with which they estimate food web flows has not been resolved. New Markov Chain Monte Carlo (MCMC) solution methods have also called into question the biases of the commonly used L2 minimum norm (L 2MN) solution technique. Here, we test the abilities of MCMC and L 2MN methods to recover field-measured ecosystem rates that are sequentially excluded from the model input. For data, we use experimental measurements from process cruises of the California Current Ecosystem (CCE-LTER) Program that include rate estimates of phytoplankton and bacterial production, micro- and mesozooplankton grazing, and carbon export from eight study sites varying from rich coastal upwelling to offshore oligotrophic conditions. Both the MCMC and L 2MN methods predicted well-constrained rates of protozoan and mesozooplankton grazing with reasonable accuracy, but the MCMC method overestimated primary production. The MCMC method more accurately predicted the poorly constrained rate of vertical carbon export than the L 2MN method, which consistently overestimated export. Results involving DOC and bacterial production were equivocal. Overall, when primary production is provided as model input, the MCMC method gives a robust depiction of ecosystem processes. Uncertainty in inverse ecosystem models is large and arises primarily from solution under-determinacy. We thus suggest that experimental programs focusing on food web fluxes expand the range of experimental measurements to include the nature and fate of detrital pools, which play large roles in the model.
Anderson, O.A.
2007-01-31
The well-known Kapchinskij-Vladimirskij (KV) equations are difficult to solve in general, but the problem is simplified for the matched-beam case with sufficient symmetry. They show that the interdependence of the two KV equations is eliminated, so that only one needs to be solved--a great simplification. They present an iterative method of solution which can potentially yield any desired level of accuracy. The lowest level, the well-known smooth approximation, yields simple, explicit results with good accuracy for weak or moderate focusing fields. The next level improves the accuracy for high fields; they previously showed [Part. Accel. 52, 133 (1996)] how to maintain a simple explicit format for the results. That paper used expansion in a small parameter to obtain results of second-level accuracy. The present paper, using straightforward iteration, obtains equations of first, second, and third levels of accuracy. For a periodic lattice with beam matched to lattice, they use the lattice and beam parameters as input and solve for phase advances and envelope functions. They find excellent agreement with numerical solutions over a wide range of beam emittances and intensities.
Anderson, Oscar A.
2006-08-06
The well-known Kapchinskij-Vladimirskij (KV) equations are difficult to solve in general, but the problem is simplified for the matched-beam case with sufficient symmetry. They show that the interdependence of the two KV equations is eliminated, so that only one needs to be solved--a great simplification. They present an iterative method of solution which can potentially yield any desired level of accuracy. The lowest level, the well-known smooth approximation, yields simple, explicit results with good accuracy for weak or moderate focusing fields. The next level improves the accuracy for high fields; they previously showed how to maintain a simple explicit format for the results. That paper used expansion in a small parameter to obtain the second level. The present paper, using straightforward iteration, obtains equations of first, second, and third levels of accuracy. For a periodic lattice with beam matched to lattice, they use the lattice and beam parameters as input and solve for phase advances and envelope waveforms. They find excellent agreement with numerical solutions over a wide range of beam emittances and intensities.
Bouallègue, Fayçal Ben; Crouzet, Jean-François; Comtat, Claude; Fourcade, Marjolaine; Mohammadi, Bijan; Mariano-Goulart, Denis
2007-07-01
This paper presents an extended 3-D exact rebinning formula in the Fourier space that leads to an iterative reprojection algorithm (iterative FOREPROJ), which enables the estimation of unmeasured oblique projection data on the basis of the whole set of measured data. In first approximation, this analytical formula also leads to an extended Fourier rebinning equation that is the basis for an approximate reprojection algorithm (extended FORE). These algorithms were evaluated on numerically simulated 3-D positron emission tomography (PET) data for the solution of the truncation problem, i.e., the estimation of the missing portions in the oblique projection data, before the application of algorithms that require complete projection data such as some rebinning methods (FOREX) or 3-D reconstruction algorithms (3DRP or direct Fourier methods). By taking advantage of all the 3-D data statistics, the iterative FOREPROJ reprojection provides a reliable alternative to the classical FOREPROJ method, which only exploits the low-statistics nonoblique data. It significantly improves the quality of the external reconstructed slices without loss of spatial resolution. As for the approximate extended FORE algorithm, it clearly exhibits limitations due to axial interpolations, but will require clinical studies with more realistic measured data in order to decide on its pertinence.
NASA Astrophysics Data System (ADS)
Fiori, A.; Janković, I.; Dagan, G.
2006-06-01
Flow and transport take place in a heterogeneous medium of lognormal distribution of the conductivity K. Flow is uniform in the mean, and the system is defined by U (mean velocity), σY2 (log conductivity variance), and integral scale I. Transport is analyzed in terms of the breakthrough curve of the solute, identical to the traveltime distribution, at control planes at distance x from the source. The "self-consistent" approximation is used, where the traveltime τ is approximated by the sum of τ pertinent to the different separate inclusions, and the neglected interaction between inclusions is accounted for by using the effective conductivity. The pdf f(τ, x), where x is the control plane distance, is derived by a simple convolution. It is found that f(τ, x) has an early arrival time portion that captures most of the mass and a long tail, which is related to the slow solute particles that are trapped in blocks of low K. The macrodispersivity is very large and is independent of x. The tail f(τ, x) is highly skewed, and only for extremely large x/I, depending on σY2, the plume becomes Gaussian. Comparison with numerical simulations shows very good agreement in spite of the absence of parameter fitting. It is found that finite plumes are not ergodic, and a cutoff of f(τ, x) is needed in order to fit the mass flux of a finite plume, depending on σY2 and x/I. The bulk of f(τ, x) can be approximated by a Gaussian shape, with fitted equivalent parameters. The issue of anomalous behavior is examined with the aid of the model.
NASA Astrophysics Data System (ADS)
Deta, U. A.; Suparmi, Cari
2013-09-01
The approximate analytical solution of Schrodinger equation in D-Dimensions for Scarf trigonometry potential were investigated using Nikiforov-Uvarov method. The bound state energy are given in the close form and the corresponding wave function for arbitary l-state in D-dimensions are formulated in the form of generalized Jacobi Polynomials. The example of bound state energy and wave function in 3, 4, and 5 dimensions presented in condition of ground state to second excited state. The existence of arbitrary dimensions increase bound state energy and the amplitude of the wave function of this potential. The effect of the presence of Scarf trigonometry potential increase the energy spectrum of this potential.
NASA Astrophysics Data System (ADS)
Benner, Peter; Dolgov, Sergey; Khoromskaia, Venera; Khoromskij, Boris N.
2017-04-01
In this paper, we propose and study two approaches to approximate the solution of the Bethe-Salpeter equation (BSE) by using structured iterative eigenvalue solvers. Both approaches are based on the reduced basis method and low-rank factorizations of the generating matrices. We also propose to represent the static screen interaction part in the BSE matrix by a small active sub-block, with a size balancing the storage for rank-structured representations of other matrix blocks. We demonstrate by various numerical tests that the combination of the diagonal plus low-rank plus reduced-block approximation exhibits higher precision with low numerical cost, providing as well a distinct two-sided error estimate for the smallest eigenvalues of the Bethe-Salpeter operator. The complexity is reduced to O (Nb2) in the size of the atomic orbitals basis set, Nb, instead of the practically intractable O (Nb6) scaling for the direct diagonalization. In the second approach, we apply the quantized-TT (QTT) tensor representation to both, the long eigenvectors and the column vectors in the rank-structured BSE matrix blocks, and combine this with the ALS-type iteration in block QTT format. The QTT-rank of the matrix entities possesses almost the same magnitude as the number of occupied orbitals in the molecular systems, No
Sugden, Isaac; Adjiman, Claire S.; Pantelides, Constantinos C.
2016-01-01
The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015 ▸). J. Chem. Theory Comput. 11, 1957–1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement. The entire search space of the relevant molecule’s conformations is initially evaluated using a coarse, low accuracy grid. Additional LAM points are then placed at appropriate points determined via an automated process, aiming to minimize the computational effort expended in high-energy regions whilst maximizing the accuracy in low-energy regions. As the size, complexity and flexibility of molecules increase, the reduction in computational cost becomes marked. This improvement is illustrated with energy calculations for benzoic acid and the ROY molecule, and a CSP study of molecule (XXVI) from the sixth blind test [Reilly et al. (2016 ▸). Acta Cryst. B72, 439–459], which is challenging due to its size and flexibility. Its known experimental form is successfully predicted as the global minimum. The computational cost of the study is tractable without the need to make unphysical simplifying assumptions. PMID:27910837
NASA Technical Reports Server (NTRS)
Savin, Raymond C.
1958-01-01
The flow about slender flat-top wing-body configurations traveling at high supersonic speeds and small angles of attack is investigated analytically. In the case of conical configurations, approximate algebraic solutions to the flow field are obtained. In the case of configurations which are conical at the vertex but curved in the stream direction, these solutions are combined with a slender-body approximation to the generalized shock-expansion method to obtain the flow downstream of the vertex. Surface pressures were obtained experimentally at Mach numbers from 3.0 to 6.0 and angles of attack up to 6 deg for several flat-top wing-body configurations. These configurations consisted of half-bodies of revolution mounted beneath thin highly swept wings. Three different bodies were employed. The two conical bodies consisted of one-half of a fineness-ratio-5 cone and one-half of a fineness-ratio-2-1/2 cone. The body of the third configuration consisted of one-half of a fineness-ratio-5 ogive. For the ogive configuration, the leading edges of the wing were curved and designed to just maintain the theoretically determined bow shock along the leading edge at a Mach number of 5.0 and an angle of attack of 3 deg. The predictions of the conical flow theory of this paper for the surface pressures are found to be in good agreement with experiment at Mach numbers of 5.0 and 6.0 up to angles of attack of approximately 3 deg. Estimated lift, drag, and pitching-moment coefficients, as well as maximum lift-drag ratio, are also in good agreement with existing experimental data at a Mach number of 5.0 for a conical configuration having an arrow plan-form wing. It is also found that the generalized shock-expansion method yields reasonable good agreement with experiment for the surface pressures on the half-ogive configuration at a Mach number of 5.0 and an angle of attack of 3 deg.
NASA Astrophysics Data System (ADS)
Sarwar, S.; Rashidi, M. M.
2016-07-01
This paper deals with the investigation of the analytical approximate solutions for two-term fractional-order diffusion, wave-diffusion, and telegraph equations. The fractional derivatives are defined in the Caputo sense, whose orders belong to the intervals [0,1], (1,2), and [1,2], respectively. In this paper, we extended optimal homotopy asymptotic method (OHAM) for two-term fractional-order wave-diffusion equations. Highly approximate solution is obtained in series form using this extended method. Approximate solution obtained by OHAM is compared with the exact solution. It is observed that OHAM is a prevailing and convergent method for the solutions of nonlinear-fractional-order time-dependent partial differential problems. The numerical results rendering that the applied method is explicit, effective, and easy to use, for handling more general fractional-order wave diffusion, diffusion, and telegraph problems.
Van Gorder, Robert A
2012-11-01
We review two formulations of the fully nonlinear local induction equation approximating the self-induced motion of the vortex filament (in the local induction approximation), corresponding to the Cartesian and arc-length coordinate systems. The arc-length representation put forth by Umeki [Theor. Comput. Fluid Dyn. 24, 383 (2010)] results in a type of 1+1 derivative nonlinear Schrödinger (NLS) equation describing the motion of such a vortex filament. We obtain exact stationary solutions to this derivative NLS equation; such exact solutions are a rarity. These solutions are periodic in space and we determine the nonlinear dependence of the period on the amplitude.
NASA Astrophysics Data System (ADS)
Ray, Sudipta; Saha, Sandeep
2016-11-01
Numerical solution of engineering problems with interfacial discontinuities requires exact implementation of the jump conditions else the accuracy deteriorates significantly; particularly, achieving spectral accuracy has been limited due to complex interface geometry and Gibbs phenomenon. We adopt a novel implementation of the immersed-interface method that satisfies the jump conditions at the interfaces exactly, in conjunction with the Chebyshev-collocation method. We consider solutions to linear second order ordinary and partial differential equations having a discontinuity in their zeroth and first derivatives across an interface traced by a complex curve. The solutions obtained demonstrate the ability of the proposed method to achieve spectral accuracy for discontinuous solutions across tortuous interfaces. The solution methodology is illustrated using two model problems: (i) an ordinary differential equation with jump conditions forced by an infinitely differentiable function, (ii) Poisson's equation having a discontinuous solution across interfaces that are ellipses of varying aspect ratio. The use of more polynomials in the direction of the major axis than the minor axis of the ellipse increases the convergence rate of the solution.
NASA Astrophysics Data System (ADS)
Jasinski, Jerzy
2015-05-01
In the paper propagation of axially-symmetric (1+2)D beam in nonlinear medium with dual-power nonlinearity is analyzed. The ordinary differential equation for transverse stationary profile of the propagating field is derived and solved using a perturbation technique. The simple analytical formulas for the three lowest order solutions are obtained. They describe fields of algebraic profiles. The zero order solution satisfies exactly the nonlinear Schrödinger equation in (1+2)D case. Higher order solutions are determined by propagation constant and describe fields of different initial amplitude. The accuracy of approximation and stability of the obtained solutions are discussed.
Schulz, Andreas S.; Shmoys, David B.; Williamson, David P.
1997-01-01
Increasing global competition, rapidly changing markets, and greater consumer awareness have altered the way in which corporations do business. To become more efficient, many industries have sought to model some operational aspects by gigantic optimization problems. It is not atypical to encounter models that capture 106 separate “yes” or “no” decisions to be made. Although one could, in principle, try all 2106 possible solutions to find the optimal one, such a method would be impractically slow. Unfortunately, for most of these models, no algorithms are known that find optimal solutions with reasonable computation times. Typically, industry must rely on solutions of unguaranteed quality that are constructed in an ad hoc manner. Fortunately, for some of these models there are good approximation algorithms: algorithms that produce solutions quickly that are provably close to optimal. Over the past 6 years, there has been a sequence of major breakthroughs in our understanding of the design of approximation algorithms and of limits to obtaining such performance guarantees; this area has been one of the most flourishing areas of discrete mathematics and theoretical computer science. PMID:9370525
Nelson, B; Liu, E; Kirby, R M; Haimes, R
2012-12-01
This paper presents the Element Visualizer (ElVis), a new, open-source scientific visualization system for use with high-order finite element solutions to PDEs in three dimensions. This system is designed to minimize visualization errors of these types of fields by querying the underlying finite element basis functions (e.g., high-order polynomials) directly, leading to pixel-exact representations of solutions and geometry. The system interacts with simulation data through runtime plugins, which only require users to implement a handful of operations fundamental to finite element solvers. The data in turn can be visualized through the use of cut surfaces, contours, isosurfaces, and volume rendering. These visualization algorithms are implemented using NVIDIA's OptiX GPU-based ray-tracing engine, which provides accelerated ray traversal of the high-order geometry, and CUDA, which allows for effective parallel evaluation of the visualization algorithms. The direct interface between ElVis and the underlying data differentiates it from existing visualization tools. Current tools assume the underlying data is composed of linear primitives; high-order data must be interpolated with linear functions as a result. In this work, examples drawn from aerodynamic simulations-high-order discontinuous Galerkin finite element solutions of aerodynamic flows in particular-will demonstrate the superiority of ElVis' pixel-exact approach when compared with traditional linear-interpolation methods. Such methods can introduce a number of inaccuracies in the resulting visualization, making it unclear if visual artifacts are genuine to the solution data or if these artifacts are the result of interpolation errors. Linear methods additionally cannot properly visualize curved geometries (elements or boundaries) which can greatly inhibit developers' debugging efforts. As we will show, pixel-exact visualization exhibits none of these issues, removing the visualization scheme as a source of
NASA Astrophysics Data System (ADS)
Kawashima, I.; Toh, H.; Satake, K.
2013-12-01
A seafloor geomagnetic observatory in the northwest Pacific detected clear electromagnetic (EM) variations associated with tsunami passage from two earthquakes that occurred along the Kuril Trench (Toh et al., 2011). Previous seismological analyses indicated that the M8.3 earthquake on 15 November 2006 was an underthrust type on the landward slope of the trench, while the M8.1 earthquake on 13 January 2007 was a normal fault type on the seaward side (Ammon et al., 2008). Here we report the simulation results on the frequency dependence of those tsunami-induced EM signals observed at the seafloor, using a three-dimensional (3-D) non-uniform thin-sheet approximation by Dawson and Weaver (1979) and McKirdy, Weaver, & Dawson (1985), which can accommodate not only the inducing non-uniform source fields caused by particle motions of conducting seawater at the time of tsunami passage but also the self-induction effect within the ocean and its conductive substrata. Horizontal particle motions were calculated by Fujii and Satake (2008) with two types of hydrodynamic approximation, viz., the Boussinesq approximation and the long-wave approximation. Because the dispersion effect of each tsunami was more remarkable in the 2007 event, the observed EM variations were expected to be more compatible with the simulated EM signals using the Boussinesq approximation than the long-wave approximation. We calculated EM variations after we confirmed that synthetic plane waves in a flat ocean produced theoretically predicted harmonic EM variations well. In both approximations, the calculated EM variations associated with the initial wave of the tsunami at the time of the 2006 event are consistent with the observed ones, but the agreement became worse for the subsequent tsunami phases. As for the 2007 event, the calculated EM variations were less consistent compared with the 2006 event irrespective to the hydrodynamic approximations used. This can be due to the current limitation of thin
NASA Astrophysics Data System (ADS)
Paramonov, P. V.; Fedorovskii, K. Yu
1999-02-01
Several necessary and sufficient conditions for the existence of uniform or C^1-approximation of functions on compact subsets of \\mathbb R^2 by solutions of elliptic systems of the form c_{11}u_{x_1x_1}+2c_{12}u_{x_1x_2}+c_{22}u_{x_2x_2}=0 with constant complex coefficients c_{11}, c_{12} and c_{22} are obtained. The proofs are based on a refinement of Vitushkin's localization method, in which one constructs localized approximating functions by "gluing together" some special many-valued solutions of the above equations. The resulting conditions of approximation are of a topological and metric nature.
NASA Astrophysics Data System (ADS)
Mulungye, Rachel M.; Lucas, Dan; Bustamante, Miguel D.
2016-02-01
We revisit, both numerically and analytically, the finite-time blowup of the infinite-energy solution of 3D Euler equations of stagnation-point-type introduced by Gibbon et al. (1999). By employing the method of mapping to regular systems, presented in Bustamante (2011) and extended to the symmetry-plane case by Mulungye et al. (2015), we establish a curious property of this solution that was not observed in early studies: before but near singularity time, the blowup goes from a fast transient to a slower regime that is well resolved spectrally, even at mid-resolutions of $512^2.$ This late-time regime has an atypical spectrum: it is Gaussian rather than exponential in the wavenumbers. The analyticity-strip width decays to zero in a finite time, albeit so slowly that it remains well above the collocation-point scale for all simulation times $t < T^* - 10^{-9000}$, where $T^*$ is the singularity time. Reaching such a proximity to singularity time is not possible in the original temporal variable, because floating point double precision ($\\approx 10^{-16}$) creates a `machine-epsilon' barrier. Due to this limitation on the \\emph{original} independent variable, the mapped variables now provide an improved assessment of the relevant blowup quantities, crucially with acceptable accuracy at an unprecedented closeness to the singularity time: $T^*- t \\approx 10^{-140}.$
Gursoy, Gamze; Terebus, Anna; Youfang Cao; Jie Liang
2016-08-01
Stochasticity plays important roles in regulation of biochemical reaction networks when the copy numbers of molecular species are small. Studies based on Stochastic Simulation Algorithm (SSA) has shown that a basic reaction system can display stochastic focusing (SF) by increasing the sensitivity of the network as a result of the signal noise. Although SSA has been widely used to study stochastic networks, it is ineffective in examining rare events and this becomes a significant issue when the tails of probability distributions are relevant as is the case of SF. Here we use the ACME method to solve the exact solution of the discrete Chemical Master Equations and to study a network where SF was reported. We showed that the level of SF depends on the degree of the fluctuations of signal molecule. We discovered that signaling noise under certain conditions in the same reaction network can lead to a decrease in the system sensitivities, thus the network can experience stochastic defocusing. These results highlight the fundamental role of stochasticity in biological reaction networks and the need for exact computation of probability landscape of the molecules in the system.
Mazilu, I; Mazilu, D A; Melkerson, R E; Hall-Mejia, E; Beck, G J; Nshimyumukiza, S; da Fonseca, Carlos M
2016-03-01
We present exact and approximate results for a class of cooperative sequential adsorption models using matrix theory, mean-field theory, and computer simulations. We validate our models with two customized experiments using ionically self-assembled nanoparticles on glass slides. We also address the limitations of our models and their range of applicability. The exact results obtained using matrix theory can be applied to a variety of two-state systems with cooperative effects.
NASA Astrophysics Data System (ADS)
Wang, Chun-Xiao; Liu, Mo-Lin; Liu, Hong-Ya
2008-10-01
As one exact candidate of the higher dimensional black hole, the 5D Ricci Qat Schwarzschild-de Sitter black string space presents something interesting. In this paper, we give a numerical solution to the real scalar field around the Nariai black hole by the polynomial approximation. Unlike the previous tangent approximation, this fitting function makes a perfect match in the leading intermediate region and gives a good description near both the event and the cosmological horizons. We can read from our results that the wave is close to a harmonic one with the tortoise coordinate. Furthermore, with the actual radial coordinate the waves pile up almost equally near the both horizons.
Ohshima, Hiroyuki
2010-10-01
An approximate expression for the potential energy of the double-layer interaction between two parallel similar ion-penetrable membranes in a symmetrical electrolyte solution is derived via a linearization method, in which the nonlinear Poisson-Boltzmann equations in the regions inside and outside the membranes are linearized with respect to the deviation of the electric potential from the Donnan potential. This approximation works quite well for small membrane separations h for all values of the density of fixed charges in the membranes (or the Donnan potential) and gives a correct limiting form of the interaction energy (or the interaction force) as h-->0.
NASA Astrophysics Data System (ADS)
Shishkin, G. I.; Shishkina, L. P.
2011-06-01
In the case of the Dirichlet problem for a singularly perturbed ordinary differential reaction-diffusion equation, a new approach is used to the construction of finite difference schemes such that their solutions and their normalized first- and second-order derivatives converge in the maximum norm uniformly with respect to a perturbation parameter ɛ ∈(0, 1]; the normalized derivatives are ɛ-uniformly bounded. The key idea of this approach to the construction of ɛ-uniformly convergent finite difference schemes is the use of uniform grids for solving grid subproblems for the regular and singular components of the grid solution. Based on the asymptotic construction technique, a scheme of the solution decomposition method is constructed such that its solution and its normalized first- and second-order derivatives converge ɛ-uniformly at the rate of O( N -2ln2 N), where N + 1 is the number of points in the uniform grids. Using the Richardson technique, an improved scheme of the solution decomposition method is constructed such that its solution and its normalized first and second derivatives converge ɛ-uniformly in the maximum norm at the same rate of O( N -4ln4 N).
NASA Astrophysics Data System (ADS)
Rasekh, A.; Ganji, D. D.
2013-08-01
This work is focused on the study of the mixed convection heat transfer over an inclined flat plate in a porous medium saturated with nanofluids. The governed partial differential equations are transformed into ordinary differential equations, which are obtained by similarity solution. A Padé technique is introduced and combined with differential transform method (DTM) with the aim of extending the convergence area of the series solutions. Comparisons are made between the results of the proposed method and the numerical method (fourth-order Rung-Kutta), as well as available results from the literature in solving this problem, and excellent agreement has been observed. The effects of the pertinent parameters, namely wall suction/injection parameter, mixed convection parameter, prescribed constant, nanoparticles volume fraction factor, and different nanoparticles, on the temperature distribution along with local Nusselt number are presented graphically and the physical aspects of the problem are highlighted and discussed.
NASA Technical Reports Server (NTRS)
Schlesinger, Robert E.
1990-01-01
Results are presented from a linear Lagrangian entraining parcel model of an overshooting thunderstorm cloud top. The model, which is similar to that of Adler and Mack (1986), gives analytic exact solutions for vertical velocity and temperature by representing mixing with Rayleigh damping instead of nonlinearly. Model results are presented for various combinations of stratospheric lapse rate, drag intensity, and mixing strength. The results are compared to those of Adler and Mack.
NASA Technical Reports Server (NTRS)
Box, M. A.; Deepak, A.
1981-01-01
The propagation of photons in a medium with strongly anisotropic scattering is a problem with a considerable history. Like the propagation of electrons in metal foils, it may be solved in the small-angle scattering approximation by the use of Fourier-transform techniques. In certain limiting cases, one may even obtain analytic expressions. This paper presents some of these results in a model-independent form and also illustrates them by the use of four different phase-function models. Sample calculations are provided for comparison purposes
Kristóf, T; Boda, D; Szalai, I
2012-08-22
An analytic formula is derived for the magnetization of a two-dimensional dipolar hard disk fluid using a variational functional series expansion of the free energy as a function of the orientational distribution function. The excess term expressing the effect of the intermolecular forces is calculated on the basis of the mean spherical approximation. Comparison with our own Monte Carlo simulation data shows excellent agreement for large external fields and for the zero-field susceptibility. At intermediate field strengths, the agreement is satisfactory for moderate dipole moments and densities.
NASA Technical Reports Server (NTRS)
Lass, H.; Georgevic, R. M.
1978-01-01
The first integral of x-double prime = - V prime (x) yields an integral for the period of a periodic solution, if such exists. In general, this integral cannot be evaluated. By means of an approximate solution along with the minimization of a mean-square error, one can obtain an approximate value for the period in terms of the amplitude of the motion. The calculated period agrees very well with the period obtained by means of numerical integration for the case of orbit-orbit resonance involving the motion of two satellites of a planet. The same method is applied to obtain an alternative derivation of the first Krylov-Bogoliuboff averaging method in nonlinear mechanics.
NASA Astrophysics Data System (ADS)
Vitanov, Nikolay K.
2011-03-01
We discuss the class of equations ∑i,j=0mAij(u){∂iu}/{∂ti}∂+∑k,l=0nBkl(u){∂ku}/{∂xk}∂=C(u) where Aij( u), Bkl( u) and C( u) are functions of u( x, t) as follows: (i) Aij, Bkl and C are polynomials of u; or (ii) Aij, Bkl and C can be reduced to polynomials of u by means of Taylor series for small values of u. For these two cases the above-mentioned class of equations consists of nonlinear PDEs with polynomial nonlinearities. We show that the modified method of simplest equation is powerful tool for obtaining exact traveling-wave solution of this class of equations. The balance equations for the sub-class of traveling-wave solutions of the investigated class of equations are obtained. We illustrate the method by obtaining exact traveling-wave solutions (i) of the Swift-Hohenberg equation and (ii) of the generalized Rayleigh equation for the cases when the extended tanh-equation or the equations of Bernoulli and Riccati are used as simplest equations.
Zhou Qi-huang
1988-12-01
Starting with the general expression of a static state axisymmetric metric and using the principle of equivalence and the Maccullagh formula, the Einstein--Maxwell equations of a charged axisymmetric celestial body are obtained. Next, using the method of undetermined coefficients these equations are solved up to fourth-order approximate. These sets of solutions are generally appropriate for all kinds of charged axisymmetric celestial bodies.
NASA Astrophysics Data System (ADS)
Asenchik, O. D.
2017-02-01
A method of approximate calculation of the interaction inverse matrix in the method of discrete dipoles is proposed. The knowledge of this matrix makes it possible to determine the optical response of a system to the action of an electromagnetic wave with an arbitrary shape, which can be represented as a combination of vector spherical wave functions. The number of calculation operations of the matrix in the proposed method is considerably smaller than in the case of its direct calculation. In the case of a change in the refractive index of scattering particles, two methods of approximate calculation of the interaction inverse matrix are also proposed. This makes it possible to calculate the optical response of systems with new characteristics without direct solving equations of a system with a large dimension. The accuracy of the methods is numerically determined for particles with spherical and cubic shapes. It is shown that the methods are computationally efficient and can be used to calculate the values of polarization vectors inside particles and extinction and absorption cross sections of systems.
NASA Astrophysics Data System (ADS)
Cuchí, J. E.; Gil-Rivero, A.; Molina, A.; Ruiz, E.
2013-07-01
We use analytic perturbation theory to present a new approximate metric for a rigidly rotating perfect fluid source with equation of state (EOS) ɛ +(1-n)p=ɛ _0. This EOS includes the interesting cases of strange matter, constant density and the fluid of the Wahlquist metric. It is fully matched to its approximate asymptotically flat exterior using Lichnerowicz junction conditions and it is shown to be a totally general matching using Darmois-Israel conditions and properties of the harmonic coordinates. Then we analyse the Petrov type of the interior metric and show first that, in accordance with previous results, in the case corresponding to Wahlquist's metric it can not be matched to the asymptotically flat exterior. Next, that this kind of interior can only be of Petrov types I, D or (in the static case) O and also that the non-static constant density case can only be of type I. Finally, we check that it can not be a source of Kerr's metric.
NASA Technical Reports Server (NTRS)
Copper, G. K.
1980-01-01
The implementation of the approximate factorization algorithm and its ability to efficiently and accurately describe transonic flow about an NACA 64A010 airfoil section is examined. The approximate factorization algorithm is developed from the nondimensional, conservative, vectorized Navier-Stokes equations expressed in curvilinear coordinates. Equations of state and transport coefficient relations appropriate to atmospheric air are appended to close the system of partial differential equations. An algebraic turbulence model is also incorporated into the equation set. This algorithm was verified by investigating the flow about an NACA 64A010 airfoil at 0, 2, and 3.5 deg angle of attack for free-stream conditions of 2,000,000 Reynolds number and 0.8 Mach number. Overall results were in good qualitative agreement with wind tunnel data sets. However, while nondimensional times of six were attained, numerical difficulties prevented any case from reaching a true steady state.
Serdyuk, Vladimir; Rudnitsky, Anton
2015-05-01
We present an approximate 2D asymptotic analytic theory of light field excitation in a plane thin dielectric layer under conditions of frustrated total internal reflection, when an inclined Gaussian beam, falling from a triangular prism, excites a decaying field in air spacing between a prism and a plane dielectric. Ignoring the radiation scattering on the sharp edges of a prism, we have obtained the formulas that allow us to compute spatial structures of an electromagnetic field in every point of space and to estimate the integral efficiency of waveguide mode excitation in a plane dielectric layer and the total energy of a reflected beam. It is shown that the width of an initial Gaussian beam has an effect on waveguide mode intensity.
Ruas, Alexandre; Simonin, Jean-Pierre; Turq, Pierre; Moisy, Philippe
2005-12-08
This work is aimed at a description of the thermodynamic properties of actinide salt solutions at high concentration. The predictive capability of the binding mean spherical approximation (BIMSA) theory to describe the thermodynamic properties of electrolytes is assessed in the case of aqueous solutions of lanthanide(III) nitrate and chloride salts. Osmotic coefficients of cerium(III) nitrate and chloride were calculated from other lanthanide(III) salts properties. In parallel, concentrated binary solutions of cerium nitrate were prepared in order to measure experimentally its water activity and density as a function of concentration, at 25 degrees C. Water activities of several binary solutions of cerium chloride were also measured to check existing data on this salt. Then, the properties of cerium chloride and cerium nitrate solutions were compared within the BIMSA model. Osmotic coefficient values for promethium nitrate and promethium chloride given by this theory are proposed. Finally, water activity measurements were made to examine the fact that the ternary system Ce(NO3)3/HNO3/H2O and the quaternary system Ce(NO3)3/HNO3/N2H5NO3/H2O may be regarded as "simple solutions" (in the sense of Zdanovskii and Mikulin).
Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa
2014-12-01
The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.
Deb, Kalyanmoy; Sinha, Ankur
2010-01-01
Bilevel optimization problems involve two optimization tasks (upper and lower level), in which every feasible upper level solution must correspond to an optimal solution to a lower level optimization problem. These problems commonly appear in many practical problem solving tasks including optimal control, process optimization, game-playing strategy developments, transportation problems, and others. However, they are commonly converted into a single level optimization problem by using an approximate solution procedure to replace the lower level optimization task. Although there exist a number of theoretical, numerical, and evolutionary optimization studies involving single-objective bilevel programming problems, not many studies look at the context of multiple conflicting objectives in each level of a bilevel programming problem. In this paper, we address certain intricate issues related to solving multi-objective bilevel programming problems, present challenging test problems, and propose a viable and hybrid evolutionary-cum-local-search based algorithm as a solution methodology. The hybrid approach performs better than a number of existing methodologies and scales well up to 40-variable difficult test problems used in this study. The population sizing and termination criteria are made self-adaptive, so that no additional parameters need to be supplied by the user. The study indicates a clear niche of evolutionary algorithms in solving such difficult problems of practical importance compared to their usual solution by a computationally expensive nested procedure. The study opens up many issues related to multi-objective bilevel programming and hopefully this study will motivate EMO and other researchers to pay more attention to this important and difficult problem solving activity.
Ruas, Alexandre; Guilbaud, Philippe; Den Auwer, Christophe; Moulin, Christophe; Simonin, Jean-Pierre; Turq, Pierre; Moisy, Philippe
2006-10-19
This work is aimed at a predictive description of the thermodynamic properties of actinide(III) salt solutions at high concentration and 25 degrees C. A new solution of the binding mean spherical approximation (BIMSA) theory, based on the Wertheim formalism, for taking into account 1:1 and also 1:2 complex formation, is used to reproduce, from a simple procedure, experimental osmotic coefficient variation with concentration for three binary salt solutions of the same lanthanide(III) cation: dysprosium(III) perchlorate, nitrate, and chloride. The relevance of the fitted parameters is discussed, and their values are compared with available literature values. UV-vis/near-IR, time-resolved laser-induced fluorescence spectroscopy experiments, and molecular dynamics (MD) calculations were conducted for dilute to concentrated solutions (ca. 3 mol.kg-1) for a study of the microscopic behavior of DyCl3 binary solutions. Coupling MD calculations and extended X-ray absorption fine structure led to the determination of reliable distances. The MD results were used for a discussion of the parameters used in the BIMSA.
NASA Astrophysics Data System (ADS)
Xu, Chun-Long; Zhang, Min-Cang
2017-01-01
The arbitrary l-wave solutions to the Schrödinger equation for the deformed hyperbolic Manning-Rosen potential is investigated analytically by using the Nikiforov-Uvarov method, the centrifugal term is treated with an improved Greene and Aldrich's approximation scheme. The wavefunctions depend on the deformation parameter q, which is expressed in terms of the Jocobi polynomial or the hypergeometric function. The bound state energy is obtained, and the discrete spectrum is shown to be independent of the deformation parameter q.
NASA Technical Reports Server (NTRS)
Fymat, A. L.; Smith, C. B.
1979-01-01
It is shown that the inverse analytical solutions, provided separately by Fymat and Box-McKellar, for reconstructing particle size distributions from remote spectral transmission measurements under the anomalous diffraction approximation can be derived using a cosine and a sine transform, respectively. Sufficient conditions of validity of the two formulas are established. Their comparison shows that the former solution is preferable to the latter in that it requires less a priori information (knowledge of the particle number density is not needed) and has wider applicability. For gamma-type distributions, and either a real or a complex refractive index, explicit expressions are provided for retrieving the distribution parameters; such expressions are, interestingly, proportional to the geometric area of the polydispersion.
Karton, Amir; Tarnopolsky, Alex; Lamère, Jean-François; Schatz, George C; Martin, Jan M L
2008-12-18
We present a number of near-exact, nonrelativistic, Born-Oppenheimer reference data sets for the parametrization of more approximate methods (such as DFT functionals). The data were obtained by means of the W4 ab initio computational thermochemistry protocol, which has a 95% confidence interval well below 1 kJ/mol. Our data sets include W4-08, which are total atomization energies of over 100 small molecules that cover varying degrees of nondynamical correlations, and DBH24-W4, which are W4 theory values for Truhlar's set of 24 representative barrier heights. The usual procedure of comparing calculated DFT values with experimental atomization energies is hampered by comparatively large experimental uncertainties in many experimental values and compounds errors due to deficiencies in the DFT functional with those resulting from neglect of relativity and finite nuclear mass. Comparison with accurate, explicitly nonrelativistic, ab initio data avoids these issues. We then proceed to explore the performance of B2x-PLYP-type double hybrid functionals for atomization energies and barrier heights. We find that the optimum hybrids for hydrogen-transfer reactions, heavy-atoms transfers, nucleophilic substitutions, and unimolecular and recombination reactions are quite different from one another: out of these subsets, the heavy-atom transfer reactions are by far the most sensitive to the percentages of Hartree-Fock-type exchange y and MP2-type correlation x in an (x, y) double hybrid. The (42,72) hybrid B2K-PLYP, as reported in a preliminary communication, represents the best compromise between thermochemistry and hydrogen-transfer barriers, while also yielding excellent performance for nucleophilic substitutions. By optimizing for best overall performance on both thermochemistry and the DBH24-W4 data set, however, we find a new (36,65) hybrid which we term B2GP-PLYP. At a slight expense in performance for hydrogen-transfer barrier heights and nucleophilic substitutions, we
Accurate quantum chemical calculations
NASA Technical Reports Server (NTRS)
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1989-01-01
An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.
Chlistunoff, Jerzy; Simonin, Jean-Pierre
2006-12-28
The ultraviolet-visible (UV-vis) spectroscopy of hydrogen peroxide in concentrated sodium hydroxide solutions was studied. The peroxide band in the UV range shifts from approximately 214 nm to approximately 236 nm as the NaOH concentration increases from 0.338 mol dm-3 to 13.1 mol dm-3. The band originates from an intramolecular electronic transition of the hydroperoxide anion HO2-, as indicated by the negligible temperature effect on the band position and confirmed by ab initio quantum mechanical calculations. It is postulated that the bathochromic shift of the peroxide band that accompanies the increase in NaOH concentration originates from the formation of the ion pair (Na+HO2-). The equilibrium constant for the ion association reaction (0.048 mol-1 dm3) and the characteristics of the individual absorption bands of the hydroperoxide anion and its associate with Na+ were determined from the numerical modeling of the absorbance data, using the binding mean spherical approximation (BIMSA).
Goličnik, Marko
2011-01-01
The Michaelis-Menten rate equation can be found in most general biochemistry textbooks, where the time derivative of the substrate is a hyperbolic function of two kinetic parameters (the limiting rate V, and the Michaelis constant K(M) ) and the amount of substrate. However, fundamental concepts of enzyme kinetics can be difficult to understand fully, or can even be misunderstood, by students when based only on the differential form of the Michaelis-Menten equation, and the variety of methods available to calculate the kinetic constants from rate versus substrate concentration "textbook data." Consequently, enzyme kinetics can be confusing if an analytical solution of the Michaelis-Menten equation is not available. Therefore, the still rarely known exact solution to the Michaelis-Menten equation is presented here through the explicit closed-form equation in terms of the Lambert W(x) function. Unfortunately, as the W(x) is not available in standard curve-fitting computer programs, the practical use of this direct solution is limited for most life-science students. Thus, the purpose of this article is to provide analytical approximations to the equation for modeling Michaelis-Menten kinetics. The elementary and explicit nature of these approximations can provide students with direct and simple estimations of kinetic parameters from raw experimental time-course data. The Michaelis-Menten kinetics studied in the latter context can provide an ideal alternative to the 100-year-old problems of data transformation, graphical visualization, and data analysis of enzyme-catalyzed reactions. Hence, the content of the course presented here could gradually become an important component of the modern biochemistry curriculum in the 21st century.
Legendre-Tau approximations for functional differential equations
NASA Technical Reports Server (NTRS)
Ito, K.; Teglas, R.
1983-01-01
The numerical approximation of solutions to linear functional differential equations are considered using the so called Legendre tau method. The functional differential equation is first reformulated as a partial differential equation with a nonlocal boundary condition involving time differentiation. The approximate solution is then represented as a truncated Legendre series with time varying coefficients which satisfy a certain system of ordinary differential equations. The method is very easy to code and yields very accurate approximations. Convergence is established, various numerical examples are presented, and comparison between the latter and cubic spline approximations is made.
NASA Astrophysics Data System (ADS)
Hu, Hao; Lu, Zhenyu; Parks, Jerry M.; Burger, Steven K.; Yang, Weitao
2008-01-01
To accurately determine the reaction path and its energetics for enzymatic and solution-phase reactions, we present a sequential sampling and optimization approach that greatly enhances the efficiency of the ab initio quantum mechanics/molecular mechanics minimum free-energy path (QM/MM-MFEP) method. In the QM/MM-MFEP method, the thermodynamics of a complex reaction system is described by the potential of mean force (PMF) surface of the quantum mechanical (QM) subsystem with a small number of degrees of freedom, somewhat like describing a reaction process in the gas phase. The main computational cost of the QM/MM-MFEP method comes from the statistical sampling of conformations of the molecular mechanical (MM) subsystem required for the calculation of the QM PMF and its gradient. In our new sequential sampling and optimization approach, we aim to reduce the amount of MM sampling while still retaining the accuracy of the results by first carrying out MM phase-space sampling and then optimizing the QM subsystem in the fixed-size ensemble of MM conformations. The resulting QM optimized structures are then used to obtain more accurate sampling of the MM subsystem. This process of sequential MM sampling and QM optimization is iterated until convergence. The use of a fixed-size, finite MM conformational ensemble enables the precise evaluation of the QM potential of mean force and its gradient within the ensemble, thus circumventing the challenges associated with statistical averaging and significantly speeding up the convergence of the optimization process. To further improve the accuracy of the QM/MM-MFEP method, the reaction path potential method developed by Lu and Yang [Z. Lu and W. Yang, J. Chem. Phys. 121, 89 (2004)] is employed to describe the QM/MM electrostatic interactions in an approximate yet accurate way with a computational cost that is comparable to classical MM simulations. The new method was successfully applied to two example reaction processes, the
Hu Hao; Lu Zhenyu; Parks, Jerry M.; Burger, Steven K.; Yang Weitao
2008-01-21
To accurately determine the reaction path and its energetics for enzymatic and solution-phase reactions, we present a sequential sampling and optimization approach that greatly enhances the efficiency of the ab initio quantum mechanics/molecular mechanics minimum free-energy path (QM/MM-MFEP) method. In the QM/MM-MFEP method, the thermodynamics of a complex reaction system is described by the potential of mean force (PMF) surface of the quantum mechanical (QM) subsystem with a small number of degrees of freedom, somewhat like describing a reaction process in the gas phase. The main computational cost of the QM/MM-MFEP method comes from the statistical sampling of conformations of the molecular mechanical (MM) subsystem required for the calculation of the QM PMF and its gradient. In our new sequential sampling and optimization approach, we aim to reduce the amount of MM sampling while still retaining the accuracy of the results by first carrying out MM phase-space sampling and then optimizing the QM subsystem in the fixed-size ensemble of MM conformations. The resulting QM optimized structures are then used to obtain more accurate sampling of the MM subsystem. This process of sequential MM sampling and QM optimization is iterated until convergence. The use of a fixed-size, finite MM conformational ensemble enables the precise evaluation of the QM potential of mean force and its gradient within the ensemble, thus circumventing the challenges associated with statistical averaging and significantly speeding up the convergence of the optimization process. To further improve the accuracy of the QM/MM-MFEP method, the reaction path potential method developed by Lu and Yang [Z. Lu and W. Yang, J. Chem. Phys. 121, 89 (2004)] is employed to describe the QM/MM electrostatic interactions in an approximate yet accurate way with a computational cost that is comparable to classical MM simulations. The new method was successfully applied to two example reaction processes, the
Majer, G.; Zick, K.
2015-04-28
A pulsed field gradient spin-echo nuclear magnetic resonance (NMR) sequence with solvent suppression (PGSE-WATERGATE) was applied to accurately measure the diffusion coefficients of Rhodamine 6G (Rh6G) in low-concentration aqueous solutions. Three samples with Rh6G concentrations of C{sub Rh6G} = 1, 4.5, and 25 μM were investigated. The precise determination of the diffusion coefficients in this low-concentration range was made possible by using a cryogenically cooled NMR probe and by the effective solvent suppression of the PGSE-WATERGATE sequence. The present results bridge the gap between diffusion data measured by fluorescence correlation spectroscopy in the single molecule limit and diffusivities obtained by pulsed field gradient NMR (PFG-NMR) without solvent suppression at higher concentrations. To further extend the concentration range, the diffusion coefficient of Rh6G was also measured on a sample with C{sub Rh6G} = 410 μM by PFG-NMR. The overall concentration dependence of the Rh6G diffusion at 25 °C is discussed in terms of dimerization of the Rh6G molecules. The concentration-dependent monomer/dimer proportion is deduced from the diffusion data.
Heinz, Hendrik
2014-06-18
Adsorption of biomolecules and polymers to inorganic nanostructures plays a major role in the design of novel materials and therapeutics. The behavior of flexible molecules on solid surfaces at a scale of 1-1000 nm remains difficult and expensive to monitor using current laboratory techniques, while playing a critical role in energy conversion and composite materials as well as in understanding the origin of diseases. Approaches to implement key surface features and pH in molecular models of solids are explained, and distinct mechanisms of peptide recognition on metal nanostructures, silica and apatite surfaces in solution are described as illustrative examples. The influence of surface energies, specific surface features and protonation states on the structure of aqueous interfaces and selective biomolecular adsorption is found to be critical, comparable to the well-known influence of the charge state and pH of proteins and surfactants on their conformations and assembly. The representation of such details in molecular models according to experimental data and available chemical knowledge enables accurate simulations of unknown complex interfaces in atomic resolution in quantitative agreement with independent experimental measurements. In this context, the benefits of a uniform force field for all material classes and of a mineral surface structure database are discussed.
NASA Astrophysics Data System (ADS)
Fan, Xinwei; Zhou, Yu; Li, Yalun; Wang, Ying; Zhou, Shuyu
2016-02-01
We study the three-dimensional Fermi gas in an isotropic harmonic trap during the Bardeen- Cooper-Schrieffer superfluid to Bose-Einstein condensate (BCS-BEC) crossover, which is modeled by using the generalized Gross-Pitaevskii equation (GGPE) in the polytropic approximation. We analytically solved the 3D GGPE with a coupled modulus-phase transformation without introducing any additional integrability constraint, reaching the dark soliton-like solution. We find that the dark soliton identified undergoes an oscillation with a constant period over the whole BCS-BEC crossover region, although the amplitude of the dark soliton varies with polytropic index, demonstrating the peculiar nonlinear properties for the system modeled by using the 3D GGPE.
Parmar, Payal; Samuels, Alex; Clark, Aurora E
2015-01-13
Contributing factors to the solution-phase correction to the free energy of the molecular clusters U(H2O)n(3+/4+) and UO2(H2O)m(1+/2+) (n = 8, 9, 30, 41, 77; m = 4, 5, 30, 41, 77) have been examined as a function of cavity type in the integrated-equation-formalism-protocol (IEF) and SMD polarizable continuum models (PCMs). It is observed that the free energy correction, Gcorr, does not smoothly converge to zero as the number of explicitly solvating water molecules approaches the bulk limit, and the convergence behavior varies significantly with cavity and model. The rates of convergence of the gas-phase hydration energy, ΔGhyd, wherein the bare metal ion is inserted into a molecular water cluster and ΔGcorr for the reaction exhibit wide variations as a function of ion charge, cavity, and model. This is the likely source of previously reported discrepancies in predicted free energies of solvation for metal ions when using different PCM cavities and/or models. The cancellation of errors in ΔGhyd and ΔGcorr is optimal for clusters consisting of only a second solvation shell of explicit water molecules (n = m = 30). The UFF cavity within IEF, in particular, exhibits the most consistent cancellation of errors when using a molecular cluster consisting of a second shell of solvating water for all oxidation states of uranium, leading to accurate free energies of solvation ΔGsolv for these species.
Uniformly high order accurate essentially non-oscillatory schemes 3
NASA Technical Reports Server (NTRS)
Harten, A.; Engquist, B.; Osher, S.; Chakravarthy, S. R.
1986-01-01
In this paper (a third in a series) the construction and the analysis of essentially non-oscillatory shock capturing methods for the approximation of hyperbolic conservation laws are presented. Also presented is a hierarchy of high order accurate schemes which generalizes Godunov's scheme and its second order accurate MUSCL extension to arbitrary order of accuracy. The design involves an essentially non-oscillatory piecewise polynomial reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell. The reconstruction algorithm is derived from a new interpolation technique that when applied to piecewise smooth data gives high-order accuracy whenever the function is smooth but avoids a Gibbs phenomenon at discontinuities. Unlike standard finite difference methods this procedure uses an adaptive stencil of grid points and consequently the resulting schemes are highly nonlinear.
An approximation based global optimization strategy for structural synthesis
NASA Technical Reports Server (NTRS)
Sepulveda, A. E.; Schmit, L. A.
1991-01-01
A global optimization strategy for structural synthesis based on approximation concepts is presented. The methodology involves the solution of a sequence of highly accurate approximate problems using a global optimization algorithm. The global optimization algorithm implemented consists of a branch and bound strategy based on the interval evaluation of the objective function and constraint functions, combined with a local feasible directions algorithm. The approximate design optimization problems are constructed using first order approximations of selected intermediate response quantities in terms of intermediate design variables. Some numerical results for example problems are presented to illustrate the efficacy of the design procedure setforth.
Boutron, P
1984-04-01
It is generally assumed that when cells are cooled at rates close to those corresponding to the maximum of survival, once supercooling has ceased, above the eutectic melting temperature the extracellular ice is in equilibrium with the residual solution. This did not seem evident to us due to the difficulty of ice crystallization in cryoprotective solutions. The maximum quantities of ice crystallized in glycerol and 1,2-propanediol solutions have been calculated from the area of the solidification and fusion peaks obtained with a Perkin-Elmer DSC-2 differential scanning calorimeter. The accuracy has been improved by several corrections: better defined baseline, thermal variation of the heat of fusion of the ice, heat of solution of the water from its melting with the residual solution. More ice crystallizes in the glycerol than in the 1,2-propanediol solutions, of which the amorphous residue contains about 40 to 55% 1,2-propanediol. The equilibrium values are unknown in the presence of 1,2-propanediol. With glycerol, in our experiments, the maximum is first lower than the equilibrium but approaches it as the concentration increases. It is not completely determined by the colligative properties of the solutes.
Multicriteria approximation through decomposition
Burch, C.; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E.
1998-06-01
The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of their technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. Their method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) the authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing; (2) they also show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.
Multicriteria approximation through decomposition
Burch, C. |; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E. |
1997-12-01
The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of the technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. The method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) The authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing. (2) They show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.
Efficient and accurate computation of the incomplete Airy functions
NASA Technical Reports Server (NTRS)
Constantinides, E. D.; Marhefka, R. J.
1993-01-01
The incomplete Airy integrals serve as canonical functions for the uniform ray optical solutions to several high-frequency scattering and diffraction problems that involve a class of integrals characterized by two stationary points that are arbitrarily close to one another or to an integration endpoint. Integrals with such analytical properties describe transition region phenomena associated with composite shadow boundaries. An efficient and accurate method for computing the incomplete Airy functions would make the solutions to such problems useful for engineering purposes. In this paper a convergent series solution for the incomplete Airy functions is derived. Asymptotic expansions involving several terms are also developed and serve as large argument approximations. The combination of the series solution with the asymptotic formulae provides for an efficient and accurate computation of the incomplete Airy functions. Validation of accuracy is accomplished using direct numerical integration data.
Hermosilla, Laura; Prampolini, Giacomo; Calle, Paloma; García de la Vega, José Manuel; Brancato, Giuseppe; Barone, Vincenzo
2015-01-01
A computational strategy that combines both time-dependent and time-independent approaches is exploited to accurately model molecular dynamics and solvent effects on the isotropic hyperfine coupling constants of the DMPO-H nitroxide. Our recent general force field for nitroxides derived from AMBER ff99SB is further extended to systems involving hydrogen atoms in β-positions with respect to NO. The resulting force-field has been employed in a series of classical molecular dynamics simulations, comparing the computed EPR parameters from selected molecular configurations to the corresponding experimental data in different solvents. The effect of vibrational averaging on the spectroscopic parameters is also taken into account, by second order vibrational perturbation theory involving semi-diagonal third energy derivatives together first and second property derivatives. PMID:26584116
Accurate analytical approximation of asteroid deflection with constant tangential thrust
NASA Astrophysics Data System (ADS)
Bombardelli, Claudio; Baù, Giulio
2012-11-01
We present analytical formulas to estimate the variation of achieved deflection for an Earth-impacting asteroid following a continuous tangential low-thrust deflection strategy. Relatively simple analytical expressions are obtained with the aid of asymptotic theory and the use of Peláez orbital elements set, an approach that is particularly suitable to the asteroid deflection problem and is not limited to small eccentricities. The accuracy of the proposed formulas is evaluated numerically showing negligible error for both early and late deflection campaigns. The results will be of aid in planning future low-thrust asteroid deflection missions.
Miura, Tsutomu; Chiba, Koichi; Kuroiwa, Takayoshi; Narukawa, Tomohiro; Hioki, Akiharu; Matsue, Hideaki
2010-09-15
Neutron activation analysis (NAA) coupled with an internal standard method was applied for the determination of As in the certified reference material (CRM) of arsenobetaine (AB) standard solutions to verify their certified values. Gold was used as an internal standard to compensate for the difference of the neutron exposure in an irradiation capsule and to improve the sample-to-sample repeatability. Application of the internal standard method significantly improved linearity of the calibration curve up to 1 microg of As, too. The analytical reliability of the proposed method was evaluated by k(0)-standardization NAA. The analytical results of As in AB standard solutions of BCR-626 and NMIJ CRM 7901-a were (499+/-55)mgkg(-1) (k=2) and (10.16+/-0.15)mgkg(-1) (k=2), respectively. These values were found to be 15-20% higher than the certified values. The between-bottle variation of BCR-626 was much larger than the expanded uncertainty of the certified value, although that of NMIJ CRM 7901-a was almost negligible.
Vergeynst, Leendert; Van Langenhove, Herman; Joos, Pieter; Demeestere, Kristof
2013-07-30
Uniform guidelines for the data processing and validation of qualitative and quantitative multi-residue analysis using full-spectrum high-resolution mass spectrometry are scarce. Through systematic research, optimal mass accuracy and sensitivity are obtained after refining the post-processing of the HRMS data. For qualitative analysis, transforming the raw profile spectra to centroid spectra is recommended resulting in a 2.3 fold improved precision on the accurate mass determination of spectrum peaks. However, processing centroid data for quantitative purposes could lead to signal interruption when too narrow mass windows are applied for the construction of extracted ion chromatograms. Therefore, peak integration on the raw profile data is recommended. An optimal width of the mass window of 50 ppm, which is a trade-off between sensitivity and selectivity, was obtained for a TOF instrument providing a resolving power of 20,000 at full width at half maximum (FWHM). For the validation of HRMS analytical methods, widespread concepts such as the signal-to-noise ratios for the determination of decision limits and detection capabilities have shown to be not always applicable because in some cases almost no noise can be detected anymore. A statistical methodology providing a reliable alternative is extended and applied.
Impact of inflow transport approximation on light water reactor analysis
NASA Astrophysics Data System (ADS)
Choi, Sooyoung; Smith, Kord; Lee, Hyun Chul; Lee, Deokjung
2015-10-01
The impact of the inflow transport approximation on light water reactor analysis is investigated, and it is verified that the inflow transport approximation significantly improves the accuracy of the transport and transport/diffusion solutions. A methodology for an inflow transport approximation is implemented in order to generate an accurate transport cross section. The inflow transport approximation is compared to the conventional methods, which are the consistent-PN and the outflow transport approximations. The three transport approximations are implemented in the lattice physics code STREAM, and verification is performed for various verification problems in order to investigate their effects and accuracy. From the verification, it is noted that the consistent-PN and the outflow transport approximations cause significant error in calculating the eigenvalue and the power distribution. The inflow transport approximation shows very accurate and precise results for the verification problems. The inflow transport approximation shows significant improvements not only for the high leakage problem but also for practical large core problem analyses.
A simple approximation for the current-voltage characteristics of high-power, relativistic diodes
Ekdahl, Carl
2016-06-10
A simple approximation for the current-voltage characteristics of a relativistic electron diode is presented. The approximation is accurate from non-relativistic through relativistic electron energies. Although it is empirically developed, it has many of the fundamental properties of the exact diode solutions. Lastly, the approximation is simple enough to be remembered and worked on almost any pocket calculator, so it has proven to be quite useful on the laboratory floor.
Accurate upwind-monotone (nonoscillatory) methods for conservation laws
NASA Technical Reports Server (NTRS)
Huynh, Hung T.
1992-01-01
The well known MUSCL scheme of Van Leer is constructed using a piecewise linear approximation. The MUSCL scheme is second order accurate at the smooth part of the solution except at extrema where the accuracy degenerates to first order due to the monotonicity constraint. To construct accurate schemes which are free from oscillations, the author introduces the concept of upwind monotonicity. Several classes of schemes, which are upwind monotone and of uniform second or third order accuracy are then presented. Results for advection with constant speed are shown. It is also shown that the new scheme compares favorably with state of the art methods.
Approximation techniques of a selective ARQ protocol
NASA Astrophysics Data System (ADS)
Kim, B. G.
Approximations to the performance of selective automatic repeat request (ARQ) protocol with lengthy acknowledgement delays are presented. The discussion is limited to packet-switched communication systems in a single-hop environment such as found with satellite systems. It is noted that retransmission of errors after ARQ is a common situation. ARQ techniques, e.g., stop-and-wait and continuous, are outlined. A simplified queueing analysis of the selective ARQ protocol shows that exact solutions with long delays are not feasible. Two approximation models are formulated, based on known exact behavior of a system with short delays. The buffer size requirements at both ends of a communication channel are cited as significant factor for accurate analysis, and further examinations of buffer overflow and buffer lock-out probability and avoidance are recommended.
Accurate upwind methods for the Euler equations
NASA Technical Reports Server (NTRS)
Huynh, Hung T.
1993-01-01
A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.
Signal Approximation with a Wavelet Neural Network
1992-12-01
specialized electronic devices like the Intel Electronically Trainable Analog Neural Network (ETANN) chip. The WNN representation allows the...accurately approximated with a WNN trained with irregularly sampled data. Signal approximation, Wavelet neural network .
NASA Astrophysics Data System (ADS)
Ghoumaid, A.; Benamira, F.; Guechi, L.
2016-02-01
It is shown that the application of the Nikiforov-Uvarov method by Ikhdair for solving the Dirac equation with the radial Rosen-Morse potential plus the spin-orbit centrifugal term is inadequate because the required conditions are not satisfied. The energy spectra given is incorrect and the wave functions are not physically acceptable. We clarify the problem and prove that the spinor wave functions are expressed in terms of the generalized hypergeometric functions 2F1(a, b, c; z). The energy eigenvalues for the bound states are given by the solution of a transcendental equation involving the hypergeometric function.
Green-Ampt approximations: A comprehensive analysis
NASA Astrophysics Data System (ADS)
Ali, Shakir; Islam, Adlul; Mishra, P. K.; Sikka, Alok K.
2016-04-01
Green-Ampt (GA) model and its modifications are widely used for simulating infiltration process. Several explicit approximate solutions to the implicit GA model have been developed with varying degree of accuracy. In this study, performance of nine explicit approximations to the GA model is compared with the implicit GA model using the published data for broad range of soil classes and infiltration time. The explicit GA models considered are Li et al. (1976) (LI), Stone et al. (1994) (ST), Salvucci and Entekhabi (1994) (SE), Parlange et al. (2002) (PA), Barry et al. (2005) (BA), Swamee et al. (2012) (SW), Ali et al. (2013) (AL), Almedeij and Esen (2014) (AE), and Vatankhah (2015) (VA). Six statistical indicators (e.g., percent relative error, maximum absolute percent relative error, average absolute percent relative errors, percent bias, index of agreement, and Nash-Sutcliffe efficiency) and relative computer computation time are used for assessing the model performance. Models are ranked based on the overall performance index (OPI). The BA model is found to be the most accurate followed by the PA and VA models for variety of soil classes and infiltration periods. The AE, SW, SE, and LI model also performed comparatively better. Based on the overall performance index, the explicit models are ranked as BA > PA > VA > LI > AE > SE > SW > ST > AL. Results of this study will be helpful in selection of accurate and simple explicit approximate GA models for solving variety of hydrological problems.
NASA Astrophysics Data System (ADS)
Tossell, J. A.
2005-12-01
For more than a decade the B isotopic compositions of marine carbonates have been used as paleo-pH proxies for seawater and to reconstruct paleo-[CO2] concentrations in the atmosphere. A necessary step is this process is the accurate determination of the equilibrium constant, K, for the reaction shown in the title above. This equilibrium constant has been recently calculated using ab initio quantum chemical methods applied to nanoclusters containing the solutes B(OH)3 and B(OH)4- coordinated by large numbers of explicit solvent molecules, a computationally difficult procedure. To obtain the most accurate possible value for K the calculated vibrational frequencies were scaled to best fit the limited experimental data available. The value of K obtained (@ 25°C) was 1.027 (significantly larger than the long used value of 1.0194). Even more recently a purely experimental value of K= 1.0265 ± 0.0015 has been obtained through an accurate spectrophotometric determination of the difference of pKa's of commercially available bulk samples of >99% enriched 10B(OH)3(s) and 11B(OH)3 (s). Since we now know the correct experimental value and have a calculation, admittedly a difficult and slightly parameterized one, which matches the experimental result (which was obtained after the calculation), it is worthwhile to analyze the steps in the theoretical calculation of K in more detail. We need to establish a general procedure which can yield accurate K values for other similar aqueous species even if we have no accurate experimental value for K and no vibrational spectral data. To this end we will examine the dependence of the calculated values of vibrational frequencies, isotopomer frequency differences and K values on a number of factors, including (a) the quantum mechanical level (basis set and treatment of electron correlation) used for the free solutes, (b) the incorporation of aqueous medium effects, (c) the effects of vibrational anharmonicity, (d) incorporation of the
NASA Astrophysics Data System (ADS)
Asgharzadeh, Hafez; Borazjani, Iman
2014-11-01
Time step-size restrictions and low convergence rates are major bottle necks for implicit solution of the Navier-Stokes in simulations involving complex geometries with moving boundaries. Newton-Krylov method (NKM) is a combination of a Newton-type method for super-linearly convergent solution of nonlinear equations and Krylov subspace methods for solving the Newton correction equations, which can theoretically address both bottle necks. The efficiency of this method vastly depends on the Jacobian forming scheme e.g. automatic differentiation is very expensive and Jacobian-free methods slow down as the mesh is refined. A novel, computationally efficient analytical Jacobian for NKM was developed to solve unsteady incompressible Navier-Stokes momentum equations on staggered curvilinear grids with immersed boundaries. The NKM was validated and verified against Taylor-Green vortex and pulsatile flow in a 90 degree bend and efficiently handles complex geometries such as an intracranial aneurysm with multiple overset grids, pulsatile inlet flow and immersed boundaries. The NKM method is shown to be more efficient than the semi-implicit Runge-Kutta methods and Jabobian-free Newton-Krylov methods. We believe NKM can be applied to many CFD techniques to decrease the computational cost. This work was supported partly by the NIH Grant R03EB014860, and the computational resources were partly provided by Center for Computational Research (CCR) at University at Buffalo.
Dual approximations in optimal control
NASA Technical Reports Server (NTRS)
Hager, W. W.; Ianculescu, G. D.
1984-01-01
A dual approximation for the solution to an optimal control problem is analyzed. The differential equation is handled with a Lagrange multiplier while other constraints are treated explicitly. An algorithm for solving the dual problem is presented.
Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu
2014-08-28
In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfer process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps(-1), which is about 2.5 times faster than that in vacuum, 0.27 ps(-1). This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.
Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu
2014-08-28
In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfer process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.
Keyes, T.; Evans, G.T.; Ladanyi, B.M.
1981-04-01
The molecular polarizability of a few small alkane (4--10 bond) chains has been represented by (1) an interacting atom model (IAM), wherein the atoms are treated as isotropic point polarizabilities interacting by the dipole tensor; and (2) the bond additive approximation (BAA) in which each bond is assigned an axially symmetric polarizability tensor, and the total molecular polarizability is the sum of the individual bond values. For selected values of the gauche--trans energy difference (0.3 kcal/mole), the calculated mean anisotropy per backbone atom
Optimal approximation of harmonic growth clusters by orthogonal polynomials
Teodorescu, Razvan
2008-01-01
Interface dynamics in two-dimensional systems with a maximal number of conservation laws gives an accurate theoreticaI model for many physical processes, from the hydrodynamics of immiscible, viscous flows (zero surface-tension limit of Hele-Shaw flows), to the granular dynamics of hard spheres, and even diffusion-limited aggregation. Although a complete solution for the continuum case exists, efficient approximations of the boundary evolution are very useful due to their practical applications. In this article, the approximation scheme based on orthogonal polynomials with a deformed Gaussian kernel is discussed, as well as relations to potential theory.
Variational extensions of the mean spherical approximation
NASA Astrophysics Data System (ADS)
Blum, L.; Ubriaco, M.
2000-04-01
In a previous work we have proposed a method to study complex systems with objects of arbitrary size. For certain specific forms of the atomic and molecular interactions, surprisingly simple and accurate theories (The Variational Mean Spherical Scaling Approximation, VMSSA) [(Velazquez, Blum J. Chem. Phys. 110 (1990) 10 931; Blum, Velazquez, J. Quantum Chem. (Theochem), in press)] can be obtained. The basic idea is that if the interactions can be expressed in a rapidly converging sum of (complex) exponentials, then the Ornstein-Zernike equation (OZ) has an analytical solution. This analytical solution is used to construct a robust interpolation scheme, the variation mean spherical scaling approximation (VMSSA). The Helmholtz excess free energy Δ A=Δ E- TΔ S is then written as a function of a scaling matrix Γ. Both the excess energy Δ E( Γ) and the excess entropy Δ S( Γ) will be functionals of Γ. In previous work of this series the form of this functional was found for the two- (Blum, Herrera, Mol. Phys. 96 (1999) 821) and three-exponential closures of the OZ equation (Blum, J. Stat. Phys., submitted for publication). In this paper we extend this to M Yukawas, a complete basis set: We obtain a solution for the one-component case and give a closed-form expression for the MSA excess entropy, which is also the VMSSA entropy.
Asgharzadeh, Hafez; Borazjani, Iman
2017-02-15
diagonal of the Jacobian further improves the performance by 42 - 74% compared to the full Jacobian. The NKM with an analytical Jacobian showed better performance than the fixed point Runge-Kutta because it converged with higher time steps and in approximately 30% less iterations even when the grid was stretched and the Reynold number was increased. In fact, stretching the grid decreased the performance of all methods, but the fixed-point Runge-Kutta performance decreased 4.57 and 2.26 times more than NKM with a diagonal Jacobian when the stretching factor was increased, respectively. The NKM with a diagonal analytical Jacobian and matrix-free method with an analytical preconditioner are the fastest methods and the superiority of one to another depends on the flow problem. Furthermore, the implemented methods are fully parallelized with parallel efficiency of 80-90% on the problems tested. The NKM with the analytical Jacobian can guide building preconditioners for other techniques to improve their performance in the future.
NASA Astrophysics Data System (ADS)
Asgharzadeh, Hafez; Borazjani, Iman
2017-02-01
diagonal of the Jacobian further improves the performance by 42-74% compared to the full Jacobian. The NKM with an analytical Jacobian showed better performance than the fixed point Runge-Kutta because it converged with higher time steps and in approximately 30% less iterations even when the grid was stretched and the Reynold number was increased. In fact, stretching the grid decreased the performance of all methods, but the fixed-point Runge-Kutta performance decreased 4.57 and 2.26 times more than NKM with a diagonal and full Jacobian, respectivley, when the stretching factor was increased. The NKM with a diagonal analytical Jacobian and matrix-free method with an analytical preconditioner are the fastest methods and the superiority of one to another depends on the flow problem. Furthermore, the implemented methods are fully parallelized with parallel efficiency of 80-90% on the problems tested. The NKM with the analytical Jacobian can guide building preconditioners for other techniques to improve their performance in the future.
Rough Set Approximations in Formal Concept Analysis
NASA Astrophysics Data System (ADS)
Yamaguchi, Daisuke; Murata, Atsuo; Li, Guo-Dong; Nagai, Masatake
Conventional set approximations are based on a set of attributes; however, these approximations cannot relate an object to the corresponding attribute. In this study, a new model for set approximation based on individual attributes is proposed for interval-valued data. Defining an indiscernibility relation is omitted since each attribute value itself has a set of values. Two types of approximations, single- and multiattribute approximations, are presented. A multi-attribute approximation has two solutions: a maximum and a minimum solution. A maximum solution is a set of objects that satisfy the condition of approximation for at least one attribute. A minimum solution is a set of objects that satisfy the condition for all attributes. The proposed set approximation is helpful in finding the features of objects relating to condition attributes when interval-valued data are given. The proposed model contributes to feature extraction in interval-valued information systems.
Approximate Graph Edit Distance in Quadratic Time.
Riesen, Kaspar; Ferrer, Miquel; Bunke, Horst
2015-09-14
Graph edit distance is one of the most flexible and general graph matching models available. The major drawback of graph edit distance, however, is its computational complexity that restricts its applicability to graphs of rather small size. Recently the authors of the present paper introduced a general approximation framework for the graph edit distance problem. The basic idea of this specific algorithm is to first compute an optimal assignment of independent local graph structures (including substitutions, deletions, and insertions of nodes and edges). This optimal assignment is complete and consistent with respect to the involved nodes of both graphs and can thus be used to instantly derive an admissible (yet suboptimal) solution for the original graph edit distance problem in O(n3) time. For large scale graphs or graph sets, however, the cubic time complexity may still be too high. Therefore, we propose to use suboptimal algorithms with quadratic rather than cubic time for solving the basic assignment problem. In particular, the present paper introduces five different greedy assignment algorithms in the context of graph edit distance approximation. In an experimental evaluation we show that these methods have great potential for further speeding up the computation of graph edit distance while the approximated distances remain sufficiently accurate for graph based pattern classification.
Accurate spectral color measurements
NASA Astrophysics Data System (ADS)
Hiltunen, Jouni; Jaeaeskelaeinen, Timo; Parkkinen, Jussi P. S.
1999-08-01
Surface color measurement is of importance in a very wide range of industrial applications including paint, paper, printing, photography, textiles, plastics and so on. For a demanding color measurements spectral approach is often needed. One can measure a color spectrum with a spectrophotometer using calibrated standard samples as a reference. Because it is impossible to define absolute color values of a sample, we always work with approximations. The human eye can perceive color difference as small as 0.5 CIELAB units and thus distinguish millions of colors. This 0.5 unit difference should be a goal for the precise color measurements. This limit is not a problem if we only want to measure the color difference of two samples, but if we want to know in a same time exact color coordinate values accuracy problems arise. The values of two instruments can be astonishingly different. The accuracy of the instrument used in color measurement may depend on various errors such as photometric non-linearity, wavelength error, integrating sphere dark level error, integrating sphere error in both specular included and specular excluded modes. Thus the correction formulas should be used to get more accurate results. Another question is how many channels i.e. wavelengths we are using to measure a spectrum. It is obvious that the sampling interval should be short to get more precise results. Furthermore, the result we get is always compromise of measuring time, conditions and cost. Sometimes we have to use portable syste or the shape and the size of samples makes it impossible to use sensitive equipment. In this study a small set of calibrated color tiles measured with the Perkin Elmer Lamda 18 and the Minolta CM-2002 spectrophotometers are compared. In the paper we explain the typical error sources of spectral color measurements, and show which are the accuracy demands a good colorimeter should have.
Approximating random quantum optimization problems
NASA Astrophysics Data System (ADS)
Hsu, B.; Laumann, C. R.; Läuchli, A. M.; Moessner, R.; Sondhi, S. L.
2013-06-01
We report a cluster of results regarding the difficulty of finding approximate ground states to typical instances of the quantum satisfiability problem k-body quantum satisfiability (k-QSAT) on large random graphs. As an approximation strategy, we optimize the solution space over “classical” product states, which in turn introduces a novel autonomous classical optimization problem, PSAT, over a space of continuous degrees of freedom rather than discrete bits. Our central results are (i) the derivation of a set of bounds and approximations in various limits of the problem, several of which we believe may be amenable to a rigorous treatment; (ii) a demonstration that an approximation based on a greedy algorithm borrowed from the study of frustrated magnetism performs well over a wide range in parameter space, and its performance reflects the structure of the solution space of random k-QSAT. Simulated annealing exhibits metastability in similar “hard” regions of parameter space; and (iii) a generalization of belief propagation algorithms introduced for classical problems to the case of continuous spins. This yields both approximate solutions, as well as insights into the free energy “landscape” of the approximation problem, including a so-called dynamical transition near the satisfiability threshold. Taken together, these results allow us to elucidate the phase diagram of random k-QSAT in a two-dimensional energy-density-clause-density space.
Accurate modelling of unsteady flows in collapsible tubes.
Marchandise, Emilie; Flaud, Patrice
2010-01-01
The context of this paper is the development of a general and efficient numerical haemodynamic tool to help clinicians and researchers in understanding of physiological flow phenomena. We propose an accurate one-dimensional Runge-Kutta discontinuous Galerkin (RK-DG) method coupled with lumped parameter models for the boundary conditions. The suggested model has already been successfully applied to haemodynamics in arteries and is now extended for the flow in collapsible tubes such as veins. The main difference with cardiovascular simulations is that the flow may become supercritical and elastic jumps may appear with the numerical consequence that scheme may not remain monotone if no limiting procedure is introduced. We show that our second-order RK-DG method equipped with an approximate Roe's Riemann solver and a slope-limiting procedure allows us to capture elastic jumps accurately. Moreover, this paper demonstrates that the complex physics associated with such flows is more accurately modelled than with traditional methods such as finite difference methods or finite volumes. We present various benchmark problems that show the flexibility and applicability of the numerical method. Our solutions are compared with analytical solutions when they are available and with solutions obtained using other numerical methods. Finally, to illustrate the clinical interest, we study the emptying process in a calf vein squeezed by contracting skeletal muscle in a normal and pathological subject. We compare our results with experimental simulations and discuss the sensitivity to parameters of our model.
Approximating spatially exclusive invasion processes
NASA Astrophysics Data System (ADS)
Ross, Joshua V.; Binder, Benjamin J.
2014-05-01
A number of biological processes, such as invasive plant species and cell migration, are composed of two key mechanisms: motility and reproduction. Due to the spatially exclusive interacting behavior of these processes a cellular automata (CA) model is specified to simulate a one-dimensional invasion process. Three (independence, Poisson, and 2D-Markov chain) approximations are considered that attempt to capture the average behavior of the CA. We show that our 2D-Markov chain approximation accurately predicts the state of the CA for a wide range of motility and reproduction rates.
Higher order parabolic approximations of the reduced wave equation
NASA Technical Reports Server (NTRS)
Mcaninch, G. L.
1986-01-01
Asymptotic solutions of order k to the nth are developed for the reduced wave equation. Here k is a dimensionless wave number and n is the arbitrary order of the approximation. These approximations are an extension of geometric acoustics theory, and provide corrections to that theory in the form of multiplicative functions which satisfy parabolic partial differential equations. These corrections account for the diffraction effects caused by variation of the field normal to the ray path and the interaction of these transverse variations with the variation of the field along the ray. The theory is applied to the example of radiation from a piston, and it is demonstrated that the higher order approximations are more accurate for decreasing values of k.
Extracting Time-Accurate Acceleration Vectors From Nontrivial Accelerometer Arrangements.
Franck, Jennifer A; Blume, Janet; Crisco, Joseph J; Franck, Christian
2015-09-01
Sports-related concussions are of significant concern in many impact sports, and their detection relies on accurate measurements of the head kinematics during impact. Among the most prevalent recording technologies are videography, and more recently, the use of single-axis accelerometers mounted in a helmet, such as the HIT system. Successful extraction of the linear and angular impact accelerations depends on an accurate analysis methodology governed by the equations of motion. Current algorithms are able to estimate the magnitude of acceleration and hit location, but make assumptions about the hit orientation and are often limited in the position and/or orientation of the accelerometers. The newly formulated algorithm presented in this manuscript accurately extracts the full linear and rotational acceleration vectors from a broad arrangement of six single-axis accelerometers directly from the governing set of kinematic equations. The new formulation linearizes the nonlinear centripetal acceleration term with a finite-difference approximation and provides a fast and accurate solution for all six components of acceleration over long time periods (>250 ms). The approximation of the nonlinear centripetal acceleration term provides an accurate computation of the rotational velocity as a function of time and allows for reconstruction of a multiple-impact signal. Furthermore, the algorithm determines the impact location and orientation and can distinguish between glancing, high rotational velocity impacts, or direct impacts through the center of mass. Results are shown for ten simulated impact locations on a headform geometry computed with three different accelerometer configurations in varying degrees of signal noise. Since the algorithm does not require simplifications of the actual impacted geometry, the impact vector, or a specific arrangement of accelerometer orientations, it can be easily applied to many impact investigations in which accurate kinematics need to
Interpolation and Approximation Theory.
ERIC Educational Resources Information Center
Kaijser, Sten
1991-01-01
Introduced are the basic ideas of interpolation and approximation theory through a combination of theory and exercises written for extramural education at the university level. Topics treated are spline methods, Lagrange interpolation, trigonometric approximation, Fourier series, and polynomial approximation. (MDH)
On the dynamics of approximating schemes for dissipative nonlinear equations
NASA Technical Reports Server (NTRS)
Jones, Donald A.
1993-01-01
Since one can rarely write down the analytical solutions to nonlinear dissipative partial differential equations (PDE's), it is important to understand whether, and in what sense, the behavior of approximating schemes to these equations reflects the true dynamics of the original equations. Further, because standard error estimates between approximations of the true solutions coming from spectral methods - finite difference or finite element schemes, for example - and the exact solutions grow exponentially in time, this analysis provides little value in understanding the infinite time behavior of a given approximating scheme. The notion of the global attractor has been useful in quantifying the infinite time behavior of dissipative PDEs, such as the Navier-Stokes equations. Loosely speaking, the global attractor is all that remains of a sufficiently large bounded set in phase space mapped infinitely forward in time under the evolution of the PDE. Though the attractor has been shown to have some nice properties - it is compact, connected, and finite dimensional, for example - it is in general quite complicated. Nevertheless, the global attractor gives a way to understand how the infinite time behavior of approximating schemes such as the ones coming from a finite difference, finite element, or spectral method relates to that of the original PDE. Indeed, one can often show that such approximations also have a global attractor. We therefore only need to understand how the structure of the attractor for the PDE behaves under approximation. This is by no means a trivial task. Several interesting results have been obtained in this direction. However, we will not go into the details. We mention here that approximations generally lose information about the system no matter how accurate they are. There are examples that show certain parts of the attractor may be lost by arbitrary small perturbations of the original equations.
Approximate methods for equations of incompressible fluid
NASA Astrophysics Data System (ADS)
Galkin, V. A.; Dubovik, A. O.; Epifanov, A. A.
2017-02-01
Approximate methods on the basis of sequential approximations in the theory of functional solutions to systems of conservation laws is considered, including the model of dynamics of incompressible fluid. Test calculations are performed, and a comparison with exact solutions is carried out.
NASA Technical Reports Server (NTRS)
Ito, K.
1984-01-01
The stability and convergence properties of the Legendre-tau approximation for hereditary differential systems are analyzed. A charactristic equation is derived for the eigenvalues of the resulting approximate system. As a result of this derivation the uniform exponential stability of the solution semigroup is preserved under approximation. It is the key to obtaining the convergence of approximate solutions of the algebraic Riccati equation in trace norm.
Mathematical algorithms for approximate reasoning
NASA Technical Reports Server (NTRS)
Murphy, John H.; Chay, Seung C.; Downs, Mary M.
1988-01-01
Most state of the art expert system environments contain a single and often ad hoc strategy for approximate reasoning. Some environments provide facilities to program the approximate reasoning algorithms. However, the next generation of expert systems should have an environment which contain a choice of several mathematical algorithms for approximate reasoning. To meet the need for validatable and verifiable coding, the expert system environment must no longer depend upon ad hoc reasoning techniques but instead must include mathematically rigorous techniques for approximate reasoning. Popular approximate reasoning techniques are reviewed, including: certainty factors, belief measures, Bayesian probabilities, fuzzy logic, and Shafer-Dempster techniques for reasoning. A group of mathematically rigorous algorithms for approximate reasoning are focused on that could form the basis of a next generation expert system environment. These algorithms are based upon the axioms of set theory and probability theory. To separate these algorithms for approximate reasoning various conditions of mutual exclusivity and independence are imposed upon the assertions. Approximate reasoning algorithms presented include: reasoning with statistically independent assertions, reasoning with mutually exclusive assertions, reasoning with assertions that exhibit minimum overlay within the state space, reasoning with assertions that exhibit maximum overlay within the state space (i.e. fuzzy logic), pessimistic reasoning (i.e. worst case analysis), optimistic reasoning (i.e. best case analysis), and reasoning with assertions with absolutely no knowledge of the possible dependency among the assertions. A robust environment for expert system construction should include the two modes of inference: modus ponens and modus tollens. Modus ponens inference is based upon reasoning towards the conclusion in a statement of logical implication, whereas modus tollens inference is based upon reasoning away
Finite difference methods for approximating Heaviside functions
NASA Astrophysics Data System (ADS)
Towers, John D.
2009-05-01
We present a finite difference method for discretizing a Heaviside function H(u(x→)), where u is a level set function u:Rn ↦ R that is positive on a bounded region Ω⊂Rn. There are two variants of our algorithm, both of which are adapted from finite difference methods that we proposed for discretizing delta functions in [J.D. Towers, Two methods for discretizing a delta function supported on a level set, J. Comput. Phys. 220 (2007) 915-931; J.D. Towers, Discretizing delta functions via finite differences and gradient normalization, Preprint at http://www.miracosta.edu/home/jtowers/; J.D. Towers, A convergence rate theorem for finite difference approximations to delta functions, J. Comput. Phys. 227 (2008) 6591-6597]. We consider our approximate Heaviside functions as they are used to approximate integrals over Ω. We prove that our first approximate Heaviside function leads to second order accurate quadrature algorithms. Numerical experiments verify this second order accuracy. For our second algorithm, numerical experiments indicate at least third order accuracy if the integrand f and ∂Ω are sufficiently smooth. Numerical experiments also indicate that our approximations are effective when used to discretize certain singular source terms in partial differential equations. We mostly focus on smooth f and u. By this we mean that f is smooth in a neighborhood of Ω, u is smooth in a neighborhood of ∂Ω, and the level set u(x)=0 is a manifold of codimension one. However, our algorithms still give reasonable results if either f or u has jumps in its derivatives. Numerical experiments indicate approximately second order accuracy for both algorithms if the regularity of the data is reduced in this way, assuming that the level set u(x)=0 is a manifold. Numerical experiments indicate that dependence on the placement of Ω with respect to the grid is quite small for our algorithms. Specifically, a grid shift results in an O(hp) change in the computed solution
An approximation technique for jet impingement flow
Najafi, Mahmoud; Fincher, Donald; Rahni, Taeibi; Javadi, KH.; Massah, H.
2015-03-10
The analytical approximate solution of a non-linear jet impingement flow model will be demonstrated. We will show that this is an improvement over the series approximation obtained via the Adomian decomposition method, which is itself, a powerful method for analysing non-linear differential equations. The results of these approximations will be compared to the Runge-Kutta approximation in order to demonstrate their validity.
Rasin, A.
1994-04-01
We discuss the idea of approximate flavor symmetries. Relations between approximate flavor symmetries and natural flavor conservation and democracy models is explored. Implications for neutrino physics are also discussed.
Approximate maximum-entropy moment closures for gas dynamics
NASA Astrophysics Data System (ADS)
McDonald, James G.
2016-11-01
Accurate prediction of flows that exist between the traditional continuum regime and the free-molecular regime have proven difficult to obtain. Current methods are either inaccurate in this regime or prohibitively expensive for practical problems. Moment closures have long held the promise of providing new, affordable, accurate methods in this regime. The maximum-entropy hierarchy of closures seems to offer particularly attractive physical and mathematical properties. Unfortunately, several difficulties render the practical implementation of maximum-entropy closures very difficult. This work examines the use of simple approximations to these maximum-entropy closures and shows that physical accuracy that is vastly improved over continuum methods can be obtained without a significant increase in computational cost. Initially the technique is demonstrated for a simple one-dimensional gas. It is then extended to the full three-dimensional setting. The resulting moment equations are used for the numerical solution of shock-wave profiles with promising results.
NASA Astrophysics Data System (ADS)
Niiniluoto, Ilkka
2014-03-01
Approximation of laws is an important theme in the philosophy of science. If we can make sense of the idea that two scientific laws are "close" to each other, then we can also analyze such methodological notions as approximate explanation of laws, approximate reduction of theories, approximate empirical success of theories, and approximate truth of laws. Proposals for measuring the distance between quantitative scientific laws were given in Niiniluoto (1982, 1987). In this paper, these definitions are reconsidered as a response to the interesting critical remarks by Liu (1999).
An optimum approximation of n-point correlation functions of random heterogeneous material systems.
Baniassadi, M; Safdari, M; Garmestani, H; Ahzi, S; Geubelle, P H; Remond, Y
2014-02-21
An approximate solution for n-point correlation functions is developed in this study. In the approximate solution, weight functions are used to connect subsets of (n-1)-point correlation functions to estimate the full set of n-point correlation functions. In previous related studies, simple weight functions were introduced for the approximation of three and four-point correlation functions. In this work, the general framework of the weight functions is extended and derived to achieve optimum accuracy for approximate n-point correlation functions. Such approximation can be utilized to construct global n-point correlation functions for a system when there exist limited information about these functions in a subset of space. To verify its accuracy, the new formulation is used to approximate numerically three-point correlation functions from the set of two-point functions directly evaluated from a virtually generated isotropic heterogeneous microstructure representing a particulate composite system. Similarly, three-point functions are approximated for an anisotropic glass fiber/epoxy composite system and compared to their corresponding reference values calculated from an experimental dataset acquired by computational tomography. Results from both virtual and experimental studies confirm the accuracy of the new approximation. The new formulation can be utilized to attain a more accurate approximation to global n-point correlation functions for heterogeneous material systems with a hierarchy of length scales.
An optimum approximation of n-point correlation functions of random heterogeneous material systems
Baniassadi, M.; Garmestani, H.; Ahzi, S.; Remond, Y.
2014-02-21
An approximate solution for n-point correlation functions is developed in this study. In the approximate solution, weight functions are used to connect subsets of (n-1)-point correlation functions to estimate the full set of n-point correlation functions. In previous related studies, simple weight functions were introduced for the approximation of three and four-point correlation functions. In this work, the general framework of the weight functions is extended and derived to achieve optimum accuracy for approximate n-point correlation functions. Such approximation can be utilized to construct global n-point correlation functions for a system when there exist limited information about these functions in a subset of space. To verify its accuracy, the new formulation is used to approximate numerically three-point correlation functions from the set of two-point functions directly evaluated from a virtually generated isotropic heterogeneous microstructure representing a particulate composite system. Similarly, three-point functions are approximated for an anisotropic glass fiber/epoxy composite system and compared to their corresponding reference values calculated from an experimental dataset acquired by computational tomography. Results from both virtual and experimental studies confirm the accuracy of the new approximation. The new formulation can be utilized to attain a more accurate approximation to global n-point correlation functions for heterogeneous material systems with a hierarchy of length scales.
Generalized Gradient Approximation Made Simple
Perdew, J.P.; Burke, K.; Ernzerhof, M.
1996-10-01
Generalized gradient approximations (GGA{close_quote}s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. {copyright} {ital 1996 The American Physical Society.}
An Approximate Approach to Automatic Kernel Selection.
Ding, Lizhong; Liao, Shizhong
2016-02-02
Kernel selection is a fundamental problem of kernel-based learning algorithms. In this paper, we propose an approximate approach to automatic kernel selection for regression from the perspective of kernel matrix approximation. We first introduce multilevel circulant matrices into automatic kernel selection, and develop two approximate kernel selection algorithms by exploiting the computational virtues of multilevel circulant matrices. The complexity of the proposed algorithms is quasi-linear in the number of data points. Then, we prove an approximation error bound to measure the effect of the approximation in kernel matrices by multilevel circulant matrices on the hypothesis and further show that the approximate hypothesis produced with multilevel circulant matrices converges to the accurate hypothesis produced with kernel matrices. Experimental evaluations on benchmark datasets demonstrate the effectiveness of approximate kernel selection.
Accurate Finite Difference Algorithms
NASA Technical Reports Server (NTRS)
Goodrich, John W.
1996-01-01
Two families of finite difference algorithms for computational aeroacoustics are presented and compared. All of the algorithms are single step explicit methods, they have the same order of accuracy in both space and time, with examples up to eleventh order, and they have multidimensional extensions. One of the algorithm families has spectral like high resolution. Propagation with high order and high resolution algorithms can produce accurate results after O(10(exp 6)) periods of propagation with eight grid points per wavelength.
Accurate monotone cubic interpolation
NASA Technical Reports Server (NTRS)
Huynh, Hung T.
1991-01-01
Monotone piecewise cubic interpolants are simple and effective. They are generally third-order accurate, except near strict local extrema where accuracy degenerates to second-order due to the monotonicity constraint. Algorithms for piecewise cubic interpolants, which preserve monotonicity as well as uniform third and fourth-order accuracy are presented. The gain of accuracy is obtained by relaxing the monotonicity constraint in a geometric framework in which the median function plays a crucial role.
A useful approximation for the flat surface impulse response
NASA Technical Reports Server (NTRS)
Brown, Gary S.
1989-01-01
The flat surface impulse response (FSIR) is a very useful quantity in computing the mean return power for near-nadir-oriented short-pulse radar altimeters. However, for very small antenna beamwidths and relatively large pointing angles, previous analytical descriptions become very difficult to compute accurately. An asymptotic approximation is developed to overcome these computational problems. Since accuracy is of key importance, a condition is developed under which this solution is within 2 percent of the exact answer. The asymptotic solution is shown to be in functional agreement with a conventional clutter power result and gives a 1.25-dB correction to this formula to account properly for the antenna-pattern variation over the illuminated area.
NASA Technical Reports Server (NTRS)
Hannah, S. R.; Palazotto, A. N.
1978-01-01
A new trigonometric approach to the finite difference calculus was applied to the problem of beam buckling as represented by virtual work and equilibrium equations. The trigonometric functions were varied by adjusting a wavelength parameter in the approximating Fourier series. Values of the critical force obtained from the modified approach for beams with a variety of boundary conditions were compared to results using the conventional finite difference method. The trigonometric approach produced significantly more accurate approximations for the critical force than the conventional approach for a relatively wide range in values of the wavelength parameter; and the optimizing value of the wavelength parameter corresponded to the half-wavelength of the buckled mode shape. It was found from a modal analysis that the most accurate solutions are obtained when the approximating function closely represents the actual displacement function and matches the actual boundary conditions.
NASA Technical Reports Server (NTRS)
Grantz, A. C.; Dejarnette, F. R.; Thompson, R. A.
1989-01-01
The approximate axisymmetric method presented for accurately calculating the surface and flowfield properties of fully viscous hypersonic flow over blunt-nosed bodies incorporates the turbulence model of Cebeci-Smith (1970) and the equilibrium air tables of Hansen (1959). The method is faster than the parabolized Navier-Stokes or viscous shock layer solvers that it could replace for preliminary design determinations. Surface heat transfer and pressure predictions for the present method are comparable with the more accurate viscous shock layer method as well as flight test and wind tunnel data. A starting solution is not required.
NASA Technical Reports Server (NTRS)
Dutta, Soumitra
1988-01-01
A model for approximate spatial reasoning using fuzzy logic to represent the uncertainty in the environment is presented. Algorithms are developed which can be used to reason about spatial information expressed in the form of approximate linguistic descriptions similar to the kind of spatial information processed by humans. Particular attention is given to static spatial reasoning.
Bronchopulmonary segments approximation using anatomical atlas
NASA Astrophysics Data System (ADS)
Busayarat, Sata; Zrimec, Tatjana
2007-03-01
Bronchopulmonary segments are valuable as they give more accurate localization than lung lobes. Traditionally, determining the segments requires segmentation and identification of segmental bronchi, which, in turn, require volumetric imaging data. In this paper, we present a method for approximating the bronchopulmonary segments for sparse data by effectively using an anatomical atlas. The atlas is constructed from a volumetric data and contains accurate information about bronchopulmonary segments. A new ray-tracing based image registration is used for transferring the information from the atlas to a query image. Results show that the method is able to approximate the segments on sparse HRCT data with slice gap up to 25 millimeters.
The JWKB approximation in loop quantum cosmology
NASA Astrophysics Data System (ADS)
Craig, David; Singh, Parampreet
2017-01-01
We explore the JWKB approximation in loop quantum cosmology in a flat universe with a scalar matter source. Exact solutions of the quantum constraint are studied at small volume in the JWKB approximation in order to assess the probability of tunneling to small or zero volume. Novel features of the approximation are discussed which appear due to the fact that the model is effectively a two-dimensional dynamical system. Based on collaborative work with Parampreet Singh.
Analytical approximations for flow in compressible, saturated, one-dimensional porous media
NASA Astrophysics Data System (ADS)
Barry, D. A.; Lockington, D. A.; Jeng, D.-S.; Parlange, J.-Y.; Li, L.; Stagnitti, F.
2007-04-01
A nonlinear model for single-phase fluid flow in slightly compressible porous media is presented and solved approximately. The model assumes state equations for density, porosity, viscosity and permeability that are exponential functions of the fluid (either gas or liquid) pressure. The governing equation is transformed into a nonlinear diffusion equation. It is solved for a semi-infinite domain for either constant pressure or constant flux boundary conditions at the surface. The solutions obtained, although approximate, are extremely accurate as demonstrated by comparisons with numerical results. Predictions for the surface pressure resulting from a constant flux into a porous medium are compared with published experimental data.
Selecting MODFLOW cell sizes for accurate flow fields.
Haitjema, H; Kelson, V; de Lange, W
2001-01-01
Contaminant transport models often use a velocity field derived from a MODFLOW flow field. Consequently, the accuracy of MODFLOW in representing a ground water flow field determines in part the accuracy of the transport predictions, particularly when advective transport is dominant. We compared MODFLOW ground water flow rates and MODPATH particle traces (advective transport) for a variety of conceptual models and different grid spacings to exact or approximate analytic solutions. All of our numerical experiments concerned flow in a single confined or semiconfined aquifer. While MODFLOW appeared robust in terms of both local and global water balance, we found that ground water flow rates, particle traces, and associated ground water travel times are accurate only when sufficiently small cells are used. For instance, a minimum of four or five cells are required to accurately model total ground water inflow in tributaries or other narrow surface water bodies that end inside the model domain. Also, about 50 cells are needed to represent zones of differing transmissivities or an incorrect flow field and (locally) inaccurate ground water travel times may result. Finally, to adequately represent leakage through aquitards or through the bottom of surface water bodies it was found that the maximum allowable cell dimensions should not exceed a characteristic leakage length lambda, which is defined as the square root of the aquifer transmissivity times the resistance of the aquitard or stream bottom. In some cases a cell size of one-tenth of lambda is necessary to obtain accurate results.
An improved approximation scheme for the centrifugal term and the Hulthén potential
NASA Astrophysics Data System (ADS)
Ikhdair, S. M.
2009-03-01
We present a new approximation scheme for the centrifugal term to solve the Schrödinger equation with the Hulthén potential for any arbitrary l -state by means of a mathematical Nikiforov-Uvarov (NU) method. We obtain the bound-state energy eigenvalues and the normalized corresponding eigenfunctions expressed in terms of the Jacobi polynomials or hypergeometric functions for a particle exposed to this potential field. Our numerical results of the energy eigenvalues are found to be in high agreement with those results obtained by using the program based on a numerical integration procedure. The s -wave ( l = 0analytic solution for the binding energies and eigenfunctions of a particle are also calculated. The physical meaning of the approximate analytical solution is discussed. The present approximation scheme is systematic and accurate.
Radiative transport in the delta-P1 approximation for semi-infinite turbid media
Seo, InSeok; Hayakawa, Carole K.; Venugopalan, Vasan
2012-01-01
We have developed an analytic solution for spatially resolved diffuse reflectance within the δ-P1 approximation to the radiative transport equation for a semi-infinite homogeneous turbid medium. We evaluate the performance of this solution by comparing its predictions with those provided by Monte Carlo simulations and the standard diffusion approximation. We demonstrate that the δ-P1 approximation provides accurate estimates for spatially resolved diffuse reflectance in both low and high scattering media. We also develop a multi-stage nonlinear optimization algorithm in which the radiative transport estimates provided by the δ-P1 approximation are used to recover the optical absorption (μa), reduced scattering ( μs′), and single-scattering asymmetry coefficients (g1) of liquid and solid phantoms from experimental measurements of spatially resolved diffuse reflectance. Specifically, the δ-P1 approximation can be used to recover μa, μs′, and g1 with errors within ±22%, ±18%, and ±17%, respectively, for both intralipid-based and siloxane-based tissue phantoms. These phantoms span the optical property range 4<(μs′/μa)<117. Using these same measurements, application of the standard diffusion approximation resulted in the recovery of μa and μs′ with errors of ±29% and ±25%, respectively. Collectively, these results demonstrate that the δ-P1 approximation provides accurate radiative transport estimates that can be used to determine accurately the optical properties of biological tissues, particularly in spectral regions where tissue may display moderate/low ratios of reduced scattering to absorption ( μs′/μa). PMID:18383690
Computer Experiments for Function Approximations
Chang, A; Izmailov, I; Rizzo, S; Wynter, S; Alexandrov, O; Tong, C
2007-10-15
This research project falls in the domain of response surface methodology, which seeks cost-effective ways to accurately fit an approximate function to experimental data. Modeling and computer simulation are essential tools in modern science and engineering. A computer simulation can be viewed as a function that receives input from a given parameter space and produces an output. Running the simulation repeatedly amounts to an equivalent number of function evaluations, and for complex models, such function evaluations can be very time-consuming. It is then of paramount importance to intelligently choose a relatively small set of sample points in the parameter space at which to evaluate the given function, and then use this information to construct a surrogate function that is close to the original function and takes little time to evaluate. This study was divided into two parts. The first part consisted of comparing four sampling methods and two function approximation methods in terms of efficiency and accuracy for simple test functions. The sampling methods used were Monte Carlo, Quasi-Random LP{sub {tau}}, Maximin Latin Hypercubes, and Orthogonal-Array-Based Latin Hypercubes. The function approximation methods utilized were Multivariate Adaptive Regression Splines (MARS) and Support Vector Machines (SVM). The second part of the study concerned adaptive sampling methods with a focus on creating useful sets of sample points specifically for monotonic functions, functions with a single minimum and functions with a bounded first derivative.
A New 2D-Transport, 1D-Diffusion Approximation of the Boltzmann Transport equation
Larsen, Edward
2013-06-17
The work performed in this project consisted of the derivation, implementation, and testing of a new, computationally advantageous approximation to the 3D Boltz- mann transport equation. The solution of the Boltzmann equation is the neutron flux in nuclear reactor cores and shields, but solving this equation is difficult and costly. The new “2D/1D” approximation takes advantage of a special geometric feature of typical 3D reactors to approximate the neutron transport physics in a specific (ax- ial) direction, but not in the other two (radial) directions. The resulting equation is much less expensive to solve computationally, and its solutions are expected to be sufficiently accurate for many practical problems. In this project we formulated the new equation, discretized it using standard methods, developed a stable itera- tion scheme for solving the equation, implemented the new numerical scheme in the MPACT code, and tested the method on several realistic problems. All the hoped- for features of this new approximation were seen. For large, difficult problems, the resulting 2D/1D solution is highly accurate, and is calculated about 100 times faster than a 3D discrete ordinates simulation.
Approximating a nonlinear MTFDE from physiology
NASA Astrophysics Data System (ADS)
Teodoro, M. Filomena
2016-12-01
This paper describes a numerical scheme which approximates the solution of a nonlinear mixed type functional differential equation from nerve conduction theory. The solution of such equation is defined in all the entire real axis and tends to known values at ±∞. A numerical method extended from linear case is developed and applied to solve a nonlinear equation.
On the Applicability of High-frequency Approximations to Lilley's Equation
NASA Technical Reports Server (NTRS)
Wundrow, David W.; Khavaran, Abbas; Bridges, James (Technical Monitor)
2003-01-01
Three forms of the high-frequency asymptotic Green's function for Lilley's equation are reviewed and compared to the exact solution over wide range of Strouhal numbers. The asymmetric approximation, which applies to sources away form the jet axis, and the quasi-symmetric approximation, which is arrived at by making a near-axis source assumption, are both obtained for parallel round jets from a formal Fourier-transform solution. The ray-theory solution, which is the only high-frequency approximation that can be applied to more general mean flows, follows from a WKB ansatz and is shown to be closely related to the asymmetric approximation. The comparisons show that the best overall prediction of the exact Green's function is given by the asymmetric approximation which remains accurate down to a Strouhal number of 1/2. The close relationship between the asymmetric and ray-theory approximations suggests that the high-frequency asymptotic Green's function for more general mean flows would be similarly successful.
Intrinsic Nilpotent Approximation.
1985-06-01
RD-A1II58 265 INTRINSIC NILPOTENT APPROXIMATION(U) MASSACHUSETTS INST 1/2 OF TECH CAMBRIDGE LAB FOR INFORMATION AND, DECISION UMCLRSSI SYSTEMS C...TYPE OF REPORT & PERIOD COVERED Intrinsic Nilpotent Approximation Technical Report 6. PERFORMING ORG. REPORT NUMBER LIDS-R-1482 7. AUTHOR(.) S...certain infinite-dimensional filtered Lie algebras L by (finite-dimensional) graded nilpotent Lie algebras or g . where x E M, (x,,Z) E T*M/O. It
Anomalous diffraction approximation limits
NASA Astrophysics Data System (ADS)
Videen, Gorden; Chýlek, Petr
It has been reported in a recent article [Liu, C., Jonas, P.R., Saunders, C.P.R., 1996. Accuracy of the anomalous diffraction approximation to light scattering by column-like ice crystals. Atmos. Res., 41, pp. 63-69] that the anomalous diffraction approximation (ADA) accuracy does not depend on particle refractive index, but instead is dependent on the particle size parameter. Since this is at odds with previous research, we thought these results warranted further discussion.
NASA Technical Reports Server (NTRS)
Dutta, Soumitra
1988-01-01
Much of human reasoning is approximate in nature. Formal models of reasoning traditionally try to be precise and reject the fuzziness of concepts in natural use and replace them with non-fuzzy scientific explicata by a process of precisiation. As an alternate to this approach, it has been suggested that rather than regard human reasoning processes as themselves approximating to some more refined and exact logical process that can be carried out with mathematical precision, the essence and power of human reasoning is in its capability to grasp and use inexact concepts directly. This view is supported by the widespread fuzziness of simple everyday terms (e.g., near tall) and the complexity of ordinary tasks (e.g., cleaning a room). Spatial reasoning is an area where humans consistently reason approximately with demonstrably good results. Consider the case of crossing a traffic intersection. We have only an approximate idea of the locations and speeds of various obstacles (e.g., persons and vehicles), but we nevertheless manage to cross such traffic intersections without any harm. The details of our mental processes which enable us to carry out such intricate tasks in such apparently simple manner are not well understood. However, it is that we try to incorporate such approximate reasoning techniques in our computer systems. Approximate spatial reasoning is very important for intelligent mobile agents (e.g., robots), specially for those operating in uncertain or unknown or dynamic domains.
Approximate kernel competitive learning.
Wu, Jian-Sheng; Zheng, Wei-Shi; Lai, Jian-Huang
2015-03-01
Kernel competitive learning has been successfully used to achieve robust clustering. However, kernel competitive learning (KCL) is not scalable for large scale data processing, because (1) it has to calculate and store the full kernel matrix that is too large to be calculated and kept in the memory and (2) it cannot be computed in parallel. In this paper we develop a framework of approximate kernel competitive learning for processing large scale dataset. The proposed framework consists of two parts. First, it derives an approximate kernel competitive learning (AKCL), which learns kernel competitive learning in a subspace via sampling. We provide solid theoretical analysis on why the proposed approximation modelling would work for kernel competitive learning, and furthermore, we show that the computational complexity of AKCL is largely reduced. Second, we propose a pseudo-parallelled approximate kernel competitive learning (PAKCL) based on a set-based kernel competitive learning strategy, which overcomes the obstacle of using parallel programming in kernel competitive learning and significantly accelerates the approximate kernel competitive learning for large scale clustering. The empirical evaluation on publicly available datasets shows that the proposed AKCL and PAKCL can perform comparably as KCL, with a large reduction on computational cost. Also, the proposed methods achieve more effective clustering performance in terms of clustering precision against related approximate clustering approaches.
Acquisition of accurate data from intramolecular quenched fluorescence protease assays.
Arachea, Buenafe T; Wiener, Michael C
2017-04-01
The Intramolecular Quenched Fluorescence (IQF) protease assay utilizes peptide substrates containing donor-quencher pairs that flank the scissile bond. Following protease cleavage, the dequenched donor emission of the product is subsequently measured. Inspection of the IQF literature indicates that rigorous treatment of systematic errors in observed fluorescence arising from inner-filter absorbance (IF) and non-specific intermolecular quenching (NSQ) is incompletely performed. As substrate and product concentrations vary during the time-course of enzyme activity, iterative solution of the kinetic rate equations is, generally, required to obtain the proper time-dependent correction to the initial velocity fluorescence data. Here, we demonstrate that, if the IQF assay is performed under conditions where IF and NSQ are approximately constant during the measurement of initial velocity for a given initial substrate concentration, then a simple correction as a function of initial substrate concentration can be derived and utilized to obtain accurate initial velocity data for analysis.
Development and application of accurate analytical models for single active electron potentials
NASA Astrophysics Data System (ADS)
Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas
2015-05-01
The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).
On the Accuracy of Double Scattering Approximation for Atmospheric Polarization Computations
NASA Technical Reports Server (NTRS)
Korkin, Sergey V.; Lyapustin, Alexei I.; Marshak, Alexander L.
2011-01-01
Interpretation of multi-angle spectro-polarimetric data in remote sensing of atmospheric aerosols require fast and accurate methods of solving the vector radiative transfer equation (VRTE). The single and double scattering approximations could provide an analytical framework for the inversion algorithms and are relatively fast, however accuracy assessments of these approximations for the aerosol atmospheres in the atmospheric window channels have been missing. This paper provides such analysis for a vertically homogeneous aerosol atmosphere with weak and strong asymmetry of scattering. In both cases, the double scattering approximation gives a high accuracy result (relative error approximately 0.2%) only for the low optical path - 10(sup -2) As the error rapidly grows with optical thickness, a full VRTE solution is required for the practical remote sensing analysis. It is shown that the scattering anisotropy is not important at low optical thicknesses neither for reflected nor for transmitted polarization components of radiation.
BIOACCESSIBILITY TESTS ACCURATELY ESTIMATE ...
Hazards of soil-borne Pb to wild birds may be more accurately quantified if the bioavailability of that Pb is known. To better understand the bioavailability of Pb to birds, we measured blood Pb concentrations in Japanese quail (Coturnix japonica) fed diets containing Pb-contaminated soils. Relative bioavailabilities were expressed by comparison with blood Pb concentrations in quail fed a Pb acetate reference diet. Diets containing soil from five Pb-contaminated Superfund sites had relative bioavailabilities from 33%-63%, with a mean of about 50%. Treatment of two of the soils with P significantly reduced the bioavailability of Pb. The bioaccessibility of the Pb in the test soils was then measured in six in vitro tests and regressed on bioavailability. They were: the “Relative Bioavailability Leaching Procedure” (RBALP) at pH 1.5, the same test conducted at pH 2.5, the “Ohio State University In vitro Gastrointestinal” method (OSU IVG), the “Urban Soil Bioaccessible Lead Test”, the modified “Physiologically Based Extraction Test” and the “Waterfowl Physiologically Based Extraction Test.” All regressions had positive slopes. Based on criteria of slope and coefficient of determination, the RBALP pH 2.5 and OSU IVG tests performed very well. Speciation by X-ray absorption spectroscopy demonstrated that, on average, most of the Pb in the sampled soils was sorbed to minerals (30%), bound to organic matter 24%, or present as Pb sulfate 18%. Ad
Application of geometric approximation to the CPMG experiment: Two- and three-site exchange.
Chao, Fa-An; Byrd, R Andrew
2017-02-04
The Carr-Purcell-Meiboom-Gill (CPMG) experiment is one of the most classical and well-known relaxation dispersion experiments in NMR spectroscopy, and it has been successfully applied to characterize biologically relevant conformational dynamics in many cases. Although the data analysis of the CPMG experiment for the 2-site exchange model can be facilitated by analytical solutions, the data analysis in a more complex exchange model generally requires computationally-intensive numerical analysis. Recently, a powerful computational strategy, geometric approximation, has been proposed to provide approximate numerical solutions for the adiabatic relaxation dispersion experiments where analytical solutions are neither available nor feasible. Here, we demonstrate the general potential of geometric approximation by providing a data analysis solution of the CPMG experiment for both the traditional 2-site model and a linear 3-site exchange model. The approximate numerical solution deviates less than 0.5% from the numerical solution on average, and the new approach is computationally 60,000-fold more efficient than the numerical approach. Moreover, we find that accurate dynamic parameters can be determined in most cases, and, for a range of experimental conditions, the relaxation can be assumed to follow mono-exponential decay. The method is general and applicable to any CPMG RD experiment (e.g. N, C', C(α), H(α), etc.) The approach forms a foundation of building solution surfaces to analyze the CPMG experiment for different models of 3-site exchange. Thus, the geometric approximation is a general strategy to analyze relaxation dispersion data in any system (biological or chemical) if the appropriate library can be built in a physically meaningful domain.
Application of geometric approximation to the CPMG experiment: Two- and three-site exchange
NASA Astrophysics Data System (ADS)
Chao, Fa-An; Byrd, R. Andrew
2017-04-01
The Carr-Purcell-Meiboom-Gill (CPMG) experiment is one of the most classical and well-known relaxation dispersion experiments in NMR spectroscopy, and it has been successfully applied to characterize biologically relevant conformational dynamics in many cases. Although the data analysis of the CPMG experiment for the 2-site exchange model can be facilitated by analytical solutions, the data analysis in a more complex exchange model generally requires computationally-intensive numerical analysis. Recently, a powerful computational strategy, geometric approximation, has been proposed to provide approximate numerical solutions for the adiabatic relaxation dispersion experiments where analytical solutions are neither available nor feasible. Here, we demonstrate the general potential of geometric approximation by providing a data analysis solution of the CPMG experiment for both the traditional 2-site model and a linear 3-site exchange model. The approximate numerical solution deviates less than 0.5% from the numerical solution on average, and the new approach is computationally 60,000-fold more efficient than the numerical approach. Moreover, we find that accurate dynamic parameters can be determined in most cases, and, for a range of experimental conditions, the relaxation can be assumed to follow mono-exponential decay. The method is general and applicable to any CPMG RD experiment (e.g. N, C‧, Cα, Hα, etc.) The approach forms a foundation of building solution surfaces to analyze the CPMG experiment for different models of 3-site exchange. Thus, the geometric approximation is a general strategy to analyze relaxation dispersion data in any system (biological or chemical) if the appropriate library can be built in a physically meaningful domain.
Laguerre approximation of random foams
NASA Astrophysics Data System (ADS)
Liebscher, André
2015-09-01
Stochastic models for the microstructure of foams are valuable tools to study the relations between microstructure characteristics and macroscopic properties. Owing to the physical laws behind the formation of foams, Laguerre tessellations have turned out to be suitable models for foams. Laguerre tessellations are weighted generalizations of Voronoi tessellations, where polyhedral cells are formed through the interaction of weighted generator points. While both share the same topology, the cell curvature of foams allows only an approximation by Laguerre tessellations. This makes the model fitting a challenging task, especially when the preservation of the local topology is required. In this work, we propose an inversion-based approach to fit a Laguerre tessellation model to a foam. The idea is to find a set of generator points whose tessellation best fits the foam's cell system. For this purpose, we transform the model fitting into a minimization problem that can be solved by gradient descent-based optimization. The proposed algorithm restores the generators of a tessellation if it is known to be Laguerre. If, as in the case of foams, no exact solution is possible, an approximative solution is obtained that maintains the local topology.
NASA Astrophysics Data System (ADS)
Probe, A.; Macomber, B.; Kim, D.; Woollands, R.; Junkins, J.
2014-09-01
Modified Chebyshev Picard Iteration (MCPI) is a numerical method for approximating solutions of Ordinary Differential Equations (ODEs). MCPI uses Picard Iteration with Orthogonal Chebyshev Polynomial basis functions to recursively update approximate time histories of system states. Unlike stepping numerical integrators, such as explicit Runge-Kutta methods, MCPI approximates large segments of the trajectory by evaluating the forcing function at multiple nodes along the current approximation during each iteration. Importantly, the Picard sequence theoretically converges to the solution over large time intervals if the forces are continuous and once differentiable. Orthogonality of the basis functions and a vector-matrix formulation allow for low overhead cost, efficient iterations, and parallel evaluation of the forcing function. Despite these advantages MCPI only achieves a geometric rate of convergence. Depending on the quality of the starting approximation, MCPI sometimes requires more function evaluations than competing methods; for parallel applications, this is not a serious drawback, but may be for some serial applications. To improve efficiency, the Terminal Convergence Approximation Modified Chebyshev Picard Iteration (TCA-MCPI) was developed. TCA-MCPI takes advantage of the property that once moderate accuracy of the approximating trajectory has been achieved, the subsequent displacement of nodes asymptotically approaches zero. Applying judicious approximation methods to the force function at each node in the terminal convergence iterations is shown to dramatically reduce the computational cost to achieve accurate convergence. To illustrate this approach we consider high-order spherical-harmonic gravity for high accuracy orbital propagation. When combined with a starting approximation from the 2-body solution TCA-MCPI, is shown to outperform 2 current state-of-practice integration methods for astrodynamics. This paper presents the development of TCA
ERIC Educational Resources Information Center
Wolff, Hans
This paper deals with a stochastic process for the approximation of the root of a regression equation. This process was first suggested by Robbins and Monro. The main result here is a necessary and sufficient condition on the iteration coefficients for convergence of the process (convergence with probability one and convergence in the quadratic…
Approximating Integrals Using Probability
ERIC Educational Resources Information Center
Maruszewski, Richard F., Jr.; Caudle, Kyle A.
2005-01-01
As part of a discussion on Monte Carlo methods, which outlines how to use probability expectations to approximate the value of a definite integral. The purpose of this paper is to elaborate on this technique and then to show several examples using visual basic as a programming tool. It is an interesting method because it combines two branches of…
Pair-potential approximations for many-body plasma physics
NASA Astrophysics Data System (ADS)
Marciante, M.; Stanton, L. G.; Murillo, M. S.
2016-10-01
Predicting properties of dense plasmas across wide parameters regimes requires the numerical solution of a many-body dynamical system whose properties depend on various underlying quantum processes. For this reason, high fidelity physics codes (e.g. DFT (orbital-free or Kohn-Sham), classical-map HNC and path integral MC) yield accurate information about the microphysical properties of dense matter. However, their computational cost restricts the simulations to a few tens to few hundreds of ions. To simulate larger systems while retaining an accurate kinetic description of ions, classical MD simulations make use of quantum-effective pair-potentials between the ions. Such potentials involve a small set of parameters, whose values are obtained from DFT calculations, and allow to simulate multi-species systems at much lower computational cost. In these models, bound electrons are usually approximated by an effective charge and free electrons are described as a continuous density. We have undertaken a detailed comparison of our DFT-informed pair-potentials, with results from higher-fidelity physics codes, including g(r), VACF Z(t), and interdiffusion coefficients, in order to determine the physical regimes in which the simpler accurate and very large-scale simulations are possible. Contract DE-AC52-06NA25396.
Optimizing the Zeldovich approximation
NASA Technical Reports Server (NTRS)
Melott, Adrian L.; Pellman, Todd F.; Shandarin, Sergei F.
1994-01-01
We have recently learned that the Zeldovich approximation can be successfully used for a far wider range of gravitational instability scenarios than formerly proposed; we study here how to extend this range. In previous work (Coles, Melott and Shandarin 1993, hereafter CMS) we studied the accuracy of several analytic approximations to gravitational clustering in the mildly nonlinear regime. We found that what we called the 'truncated Zeldovich approximation' (TZA) was better than any other (except in one case the ordinary Zeldovich approximation) over a wide range from linear to mildly nonlinear (sigma approximately 3) regimes. TZA was specified by setting Fourier amplitudes equal to zero for all wavenumbers greater than k(sub nl), where k(sub nl) marks the transition to the nonlinear regime. Here, we study the cross correlation of generalized TZA with a group of n-body simulations for three shapes of window function: sharp k-truncation (as in CMS), a tophat in coordinate space, or a Gaussian. We also study the variation in the crosscorrelation as a function of initial truncation scale within each type. We find that k-truncation, which was so much better than other things tried in CMS, is the worst of these three window shapes. We find that a Gaussian window e(exp(-k(exp 2)/2k(exp 2, sub G))) applied to the initial Fourier amplitudes is the best choice. It produces a greatly improved crosscorrelation in those cases which most needed improvement, e.g. those with more small-scale power in the initial conditions. The optimum choice of kG for the Gaussian window is (a somewhat spectrum-dependent) 1 to 1.5 times k(sub nl). Although all three windows produce similar power spectra and density distribution functions after application of the Zeldovich approximation, the agreement of the phases of the Fourier components with the n-body simulation is better for the Gaussian window. We therefore ascribe the success of the best-choice Gaussian window to its superior treatment
Zhang, D.S.; Wei, G.W.; Kouri, D.J. ); Hoffman, D.K. ); Gorman, M.; Palacios, A. ); Gunaratne, G.H. The Institute of Fundamental Studies, Kandy )
1999-09-01
An algorithm is presented to integrate nonlinear partial differential equations, which is particularly useful when accurate estimation of spatial derivatives is required. It is based on an analytic approximation method, referred to as distributed approximating functionals (DAF[close quote]s), which can be used to estimate a function and a finite number of derivatives with a specified accuracy. As an application, the Kuramoto-Sivashinsky (KS) equation is integrated in polar coordinates. Its integration requires accurate estimation of spatial derivatives, particularly close to the origin. Several stationary and nonstationary solutions of the KS equation are presented, and compared with analogous states observed in the combustion front of a circular burner. A two-ring, nonuniform counter-rotating state has been obtained in a KS model simulation of such a burner. [copyright] [ital 1999] [ital The American Physical Society
Difference equation state approximations for nonlinear hereditary control problems
NASA Technical Reports Server (NTRS)
Rosen, I. G.
1984-01-01
Discrete approximation schemes for the solution of nonlinear hereditary control problems are constructed. The methods involve approximation by a sequence of optimal control problems in which the original infinite dimensional state equation has been approximated by a finite dimensional discrete difference equation. Convergence of the state approximations is argued using linear semigroup theory and is then used to demonstrate that solutions to the approximating optimal control problems in some sense approximate solutions to the original control problem. Two schemes, one based upon piecewise constant approximation, and the other involving spline functions are discussed. Numerical results are presented, analyzed and used to compare the schemes to other available approximation methods for the solution of hereditary control problems. Previously announced in STAR as N83-33589
Difference equation state approximations for nonlinear hereditary control problems
NASA Technical Reports Server (NTRS)
Rosen, I. G.
1982-01-01
Discrete approximation schemes for the solution of nonlinear hereditary control problems are constructed. The methods involve approximation by a sequence of optimal control problems in which the original infinite dimensional state equation has been approximated by a finite dimensional discrete difference equation. Convergence of the state approximations is argued using linear semigroup theory and is then used to demonstrate that solutions to the approximating optimal control problems in some sense approximate solutions to the original control problem. Two schemes, one based upon piecewise constant approximation, and the other involving spline functions are discussed. Numerical results are presented, analyzed and used to compare the schemes to other available approximation methods for the solution of hereditary control problems.
NASA Technical Reports Server (NTRS)
Graves, R. A., Jr.
1975-01-01
The previously obtained second-order-accurate partial implicitization numerical technique used in the solution of fluid dynamic problems was modified with little complication to achieve fourth-order accuracy. The Von Neumann stability analysis demonstrated the unconditional linear stability of the technique. The order of the truncation error was deduced from the Taylor series expansions of the linearized difference equations and was verified by numerical solutions to Burger's equation. For comparison, results were also obtained for Burger's equation using a second-order-accurate partial-implicitization scheme, as well as the fourth-order scheme of Kreiss.
NASA Technical Reports Server (NTRS)
Merrill, W. C.
1978-01-01
The Routh approximation technique for reducing the complexity of system models was applied in the frequency domain to a 16th order, state variable model of the F100 engine and to a 43d order, transfer function model of a launch vehicle boost pump pressure regulator. The results motivate extending the frequency domain formulation of the Routh method to the time domain in order to handle the state variable formulation directly. The time domain formulation was derived and a characterization that specifies all possible Routh similarity transformations was given. The characterization was computed by solving two eigenvalue-eigenvector problems. The application of the time domain Routh technique to the state variable engine model is described, and some results are given. Additional computational problems are discussed, including an optimization procedure that can improve the approximation accuracy by taking advantage of the transformation characterization.
Frozen Gaussian approximation for 3-D seismic wave propagation
NASA Astrophysics Data System (ADS)
Chai, Lihui; Tong, Ping; Yang, Xu
2017-01-01
We present a systematic introduction on applying frozen Gaussian approximation (FGA) to compute synthetic seismograms in 3-D earth models. In this method, seismic wavefield is decomposed into frozen (fixed-width) Gaussian functions, which propagate along ray paths. Rather than the coherent state solution to the wave equation, this method is rigorously derived by asymptotic expansion on phase plane, with analysis of its accuracy determined by the ratio of short wavelength over large domain size. Similar to other ray-based beam methods (e.g. Gaussian beam methods), one can use relatively small number of Gaussians to get accurate approximations of high-frequency wavefield. The algorithm is embarrassingly parallel, which can drastically speed up the computation with a multicore-processor computer station. We illustrate the accuracy and efficiency of the method by comparing it to the spectral element method for a 3-D seismic wave propagation in homogeneous media, where one has the analytical solution as a benchmark. As another proof of methodology, simulations of high-frequency seismic wave propagation in heterogeneous media are performed for 3-D waveguide model and smoothed Marmousi model, respectively. The second contribution of this paper is that, we incorporate the Snell's law into the FGA formulation, and asymptotically derive reflection, transmission and free surface conditions for FGA to compute high-frequency seismic wave propagation in high contrast media. We numerically test these conditions by computing traveltime kernels of different phases in the 3-D crust-over-mantle model.
Frozen Gaussian approximation for three-dimensional seismic wave propagation
NASA Astrophysics Data System (ADS)
Chai, Lihui; Tong, Ping; Yang, Xu
2016-09-01
We present a systematic introduction on applying frozen Gaussian approximation (FGA) to compute synthetic seismograms in three-dimensional earth models. In this method, seismic wavefield is decomposed into frozen (fixed-width) Gaussian functions, which propagate along ray paths. Rather than the coherent state solution to the wave equation, this method is rigorously derived by asymptotic expansion on phase plane, with analysis of its accuracy determined by the ratio of short wavelength over large domain size. Similar to other ray-based beam methods (e.g. Gaussian beam methods), one can use relatively small number of Gaussians to get accurate approximations of high-frequency wavefield. The algorithm is embarrassingly parallel, which can drastically speed up the computation with a multicore-processor computer station. We illustrate the accuracy and efficiency of the method by comparing it to the spectral element method for a three-dimensional (3D) seismic wave propagation in homogeneous media, where one has the analytical solution as a benchmark. As another proof of methodology, simulations of high-frequency seismic wave propagation in heterogeneous media are performed for 3D waveguide model and smoothed Marmousi model respectively. The second contribution of this paper is that, we incorporate the Snell's law into the FGA formulation, and asymptotically derive reflection, transmission and free surface conditions for FGA to compute high-frequency seismic wave propagation in high contrast media. We numerically test these conditions by computing traveltime kernels of different phases in the 3D crust-over-mantle model.
Topics in Metric Approximation
NASA Astrophysics Data System (ADS)
Leeb, William Edward
This thesis develops effective approximations of certain metrics that occur frequently in pure and applied mathematics. We show that distances that often arise in applications, such as the Earth Mover's Distance between two probability measures, can be approximated by easily computed formulas for a wide variety of ground distances. We develop simple and easily computed characterizations both of norms measuring a function's regularity -- such as the Lipschitz norm -- and of their duals. We are particularly concerned with the tensor product of metric spaces, where the natural notion of regularity is not the Lipschitz condition but the mixed Lipschitz condition. A theme that runs throughout this thesis is that snowflake metrics (metrics raised to a power less than 1) are often better-behaved than ordinary metrics. For example, we show that snowflake metrics on finite spaces can be approximated by the average of tree metrics with a distortion bounded by intrinsic geometric characteristics of the space and not the number of points. Many of the metrics for which we characterize the Lipschitz space and its dual are snowflake metrics. We also present applications of the characterization of certain regularity norms to the problem of recovering a matrix that has been corrupted by noise. We are able to achieve an optimal rate of recovery for certain families of matrices by exploiting the relationship between mixed-variable regularity conditions and the decay of a function's coefficients in a certain orthonormal basis.
Pulkkinen, Aki; Tarvainen, Tanja
2013-03-01
The radiative transfer equation (RTE) is widely accepted to accurately describe light transport in a medium with scattering particles, and it has been successfully applied as a light-transport model, for example, in diffuse optical tomography. Due to the computationally expensive nature of the RTE, most of these applications have been in the frequency domain. In this paper, an efficient solution method for the time-domain RTE is proposed. The method is based on solving the frequency-domain RTE at multiple modulation frequencies and using the Fourier-series representation of the radiance to obtain approximation of the time-domain solution. The approach is tested with simulations. The results show that the method can be used to obtain the solution of the time-domain RTE with good accuracy and with significantly fewer computational resources than are needed in the direct time-domain solution.
NASA Technical Reports Server (NTRS)
Cheatwood, F. M.; Dejarnette, F. R.
1992-01-01
An approximate axisymmetric method has been developed which can reliably calculate nonequilibrium fully viscous hypersonic flows over blunt-nosed bodies. By substituting Maslen's second-order pressure expression for the normal momentum equation, a simplified form of the viscous shock layer (VSL) equations is obtained. This approach can solve both the subsonic and supersonic regions of the shock layer without a starting solution for the shock shape. This procedure is significantly faster than the parabolized Navier-Stokes and VSL solvers and would be useful in a preliminary design environment. Solutions have been generated for air flows over several analytic body shapes. Surface heat transfer and pressure predictions are comparable to VSL results. Computed heating rates are in good agreement with experimental data. The present technique generates its own shock shape as part of its solution, and therefore could be used to provide more accurate initial shock shapes for higher-order procedures which require starting solutions.
A cubic spline approximation for problems in fluid mechanics
NASA Technical Reports Server (NTRS)
Rubin, S. G.; Graves, R. A., Jr.
1975-01-01
A cubic spline approximation is presented which is suited for many fluid-mechanics problems. This procedure provides a high degree of accuracy, even with a nonuniform mesh, and leads to an accurate treatment of derivative boundary conditions. The truncation errors and stability limitations of several implicit and explicit integration schemes are presented. For two-dimensional flows, a spline-alternating-direction-implicit method is evaluated. The spline procedure is assessed, and results are presented for the one-dimensional nonlinear Burgers' equation, as well as the two-dimensional diffusion equation and the vorticity-stream function system describing the viscous flow in a driven cavity. Comparisons are made with analytic solutions for the first two problems and with finite-difference calculations for the cavity flow.
Approximate probability distributions of the master equation.
Thomas, Philipp; Grima, Ramon
2015-07-01
Master equations are common descriptions of mesoscopic systems. Analytical solutions to these equations can rarely be obtained. We here derive an analytical approximation of the time-dependent probability distribution of the master equation using orthogonal polynomials. The solution is given in two alternative formulations: a series with continuous and a series with discrete support, both of which can be systematically truncated. While both approximations satisfy the system size expansion of the master equation, the continuous distribution approximations become increasingly negative and tend to oscillations with increasing truncation order. In contrast, the discrete approximations rapidly converge to the underlying non-Gaussian distributions. The theory is shown to lead to particularly simple analytical expressions for the probability distributions of molecule numbers in metabolic reactions and gene expression systems.
Approximate probability distributions of the master equation
NASA Astrophysics Data System (ADS)
Thomas, Philipp; Grima, Ramon
2015-07-01
Master equations are common descriptions of mesoscopic systems. Analytical solutions to these equations can rarely be obtained. We here derive an analytical approximation of the time-dependent probability distribution of the master equation using orthogonal polynomials. The solution is given in two alternative formulations: a series with continuous and a series with discrete support, both of which can be systematically truncated. While both approximations satisfy the system size expansion of the master equation, the continuous distribution approximations become increasingly negative and tend to oscillations with increasing truncation order. In contrast, the discrete approximations rapidly converge to the underlying non-Gaussian distributions. The theory is shown to lead to particularly simple analytical expressions for the probability distributions of molecule numbers in metabolic reactions and gene expression systems.
The closure approximation in the hierarchy equations.
NASA Technical Reports Server (NTRS)
Adomian, G.
1971-01-01
The expectation of the solution process in a stochastic operator equation can be obtained from averaged equations only under very special circumstances. Conditions for validity are given and the significance and validity of the approximation in widely used hierarchy methods and the ?self-consistent field' approximation in nonequilibrium statistical mechanics are clarified. The error at any level of the hierarchy can be given and can be avoided by the use of the iterative method.
Chalasani, P.; Saias, I.; Jha, S.
1996-04-08
As increasingly large volumes of sophisticated options (called derivative securities) are traded in world financial markets, determining a fair price for these options has become an important and difficult computational problem. Many valuation codes use the binomial pricing model, in which the stock price is driven by a random walk. In this model, the value of an n-period option on a stock is the expected time-discounted value of the future cash flow on an n-period stock price path. Path-dependent options are particularly difficult to value since the future cash flow depends on the entire stock price path rather than on just the final stock price. Currently such options are approximately priced by Monte carlo methods with error bounds that hold only with high probability and which are reduced by increasing the number of simulation runs. In this paper the authors show that pricing an arbitrary path-dependent option is {number_sign}-P hard. They show that certain types f path-dependent options can be valued exactly in polynomial time. Asian options are path-dependent options that are particularly hard to price, and for these they design deterministic polynomial-time approximate algorithms. They show that the value of a perpetual American put option (which can be computed in constant time) is in many cases a good approximation to the value of an otherwise identical n-period American put option. In contrast to Monte Carlo methods, the algorithms have guaranteed error bounds that are polynormally small (and in some cases exponentially small) in the maturity n. For the error analysis they derive large-deviation results for random walks that may be of independent interest.
Approximate Qualitative Temporal Reasoning
2001-01-01
i.e., their boundaries can be placed in such a way that they coincide with the cell boundaries of the appropriate partition of the time-line. (Think of...respect to some appropriate partition of the time-line. For example, I felt well on Saturday. When I measured my temperature I had a fever on Monday and on...Bittner / Approximate Qualitative Temporal Reasoning 49 [27] I. A. Goralwalla, Y. Leontiev , M. T. Özsu, D. Szafron, and C. Combi. Temporal granularity for
Approximation methods in gravitational-radiation theory
NASA Astrophysics Data System (ADS)
Will, C. M.
1986-02-01
The observation of gravitational-radiation damping in the binary pulsar PSR 1913+16 and the ongoing experimental search for gravitational waves of extraterrestrial origin have made the theory of gravitational radiation an active branch of classical general relativity. In calculations of gravitational radiation, approximation methods play a crucial role. The author summarizes recent developments in two areas in which approximations are important: (1) the quadrupole approximation, which determines the energy flux and the radiation reaction forces in weak-field, slow-motion, source-within-the-near-zone systems such as the binary pulsar; and (2) the normal modes of oscillation of black holes, where the Wentzel-Kramers-Brillouin approximation gives accurate estimates of the complex frequencies of the modes.
Semiclassical approximations to quantum time correlation functions
NASA Astrophysics Data System (ADS)
Egorov, S. A.; Skinner, J. L.
1998-09-01
Over the last 40 years several ad hoc semiclassical approaches have been developed in order to obtain approximate quantum time correlation functions, using as input only the corresponding classical time correlation functions. The accuracy of these approaches has been tested for several exactly solvable gas-phase models. In this paper we test the accuracy of these approaches by comparing to an exactly solvable many-body condensed-phase model. We show that in the frequency domain the Egelstaff approach is the most accurate, especially at high frequencies, while in the time domain one of the other approaches is more accurate.
Analytical approximations for spiral waves
Löber, Jakob Engel, Harald
2013-12-15
We propose a non-perturbative attempt to solve the kinematic equations for spiral waves in excitable media. From the eikonal equation for the wave front we derive an implicit analytical relation between rotation frequency Ω and core radius R{sub 0}. For free, rigidly rotating spiral waves our analytical prediction is in good agreement with numerical solutions of the linear eikonal equation not only for very large but also for intermediate and small values of the core radius. An equivalent Ω(R{sub +}) dependence improves the result by Keener and Tyson for spiral waves pinned to a circular defect of radius R{sub +} with Neumann boundaries at the periphery. Simultaneously, analytical approximations for the shape of free and pinned spirals are given. We discuss the reasons why the ansatz fails to correctly describe the dependence of the rotation frequency on the excitability of the medium.
Analytical approximations for spiral waves.
Löber, Jakob; Engel, Harald
2013-12-01
We propose a non-perturbative attempt to solve the kinematic equations for spiral waves in excitable media. From the eikonal equation for the wave front we derive an implicit analytical relation between rotation frequency Ω and core radius R(0). For free, rigidly rotating spiral waves our analytical prediction is in good agreement with numerical solutions of the linear eikonal equation not only for very large but also for intermediate and small values of the core radius. An equivalent Ω(R(+)) dependence improves the result by Keener and Tyson for spiral waves pinned to a circular defect of radius R(+) with Neumann boundaries at the periphery. Simultaneously, analytical approximations for the shape of free and pinned spirals are given. We discuss the reasons why the ansatz fails to correctly describe the dependence of the rotation frequency on the excitability of the medium.
Factorized Diffusion Map Approximation.
Amizadeh, Saeed; Valizadegan, Hamed; Hauskrecht, Milos
2012-01-01
Diffusion maps are among the most powerful Machine Learning tools to analyze and work with complex high-dimensional datasets. Unfortunately, the estimation of these maps from a finite sample is known to suffer from the curse of dimensionality. Motivated by other machine learning models for which the existence of structure in the underlying distribution of data can reduce the complexity of estimation, we study and show how the factorization of the underlying distribution into independent subspaces can help us to estimate diffusion maps more accurately. Building upon this result, we propose and develop an algorithm that can automatically factorize a high dimensional data space in order to minimize the error of estimation of its diffusion map, even in the case when the underlying distribution is not decomposable. Experiments on both the synthetic and real-world datasets demonstrate improved estimation performance of our method over the standard diffusion-map framework.
Factorized Diffusion Map Approximation
Amizadeh, Saeed; Valizadegan, Hamed; Hauskrecht, Milos
2013-01-01
Diffusion maps are among the most powerful Machine Learning tools to analyze and work with complex high-dimensional datasets. Unfortunately, the estimation of these maps from a finite sample is known to suffer from the curse of dimensionality. Motivated by other machine learning models for which the existence of structure in the underlying distribution of data can reduce the complexity of estimation, we study and show how the factorization of the underlying distribution into independent subspaces can help us to estimate diffusion maps more accurately. Building upon this result, we propose and develop an algorithm that can automatically factorize a high dimensional data space in order to minimize the error of estimation of its diffusion map, even in the case when the underlying distribution is not decomposable. Experiments on both the synthetic and real-world datasets demonstrate improved estimation performance of our method over the standard diffusion-map framework. PMID:25309676
An Accurate, Simplified Model Intrabeam Scattering
Bane, Karl LF
2002-05-23
Beginning with the general Bjorken-Mtingwa solution for intrabeam scattering (IBS) we derive an accurate, greatly simplified model of IBS, valid for high energy beams in normal storage ring lattices. In addition, we show that, under the same conditions, a modified version of Piwinski's IBS formulation (where {eta}{sub x,y}{sup 2}/{beta}{sub x,y} has been replaced by {Eta}{sub x,y}) asymptotically approaches the result of Bjorken-Mtingwa.
NASA Astrophysics Data System (ADS)
Ikot, Akpan N.; Hassanabadi, Hassan; Obong, Hillary Patrick; Mehraban, H.; Yazarloo, Bentol Hoda
2015-07-01
The effects of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT) and generalized tensor (GLT) interactions are investigated in the Dirac theory with Schiöberg and Manning-Rosen potentials within the framework of spin and pseudospin symmetries using the Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions have been approximately obtained in the case of spin and pseudospin symmetries. We have also reported some numerical results and figures to show the effects these tensor interactions.
Goh, Joan; Hj. M. Ali, Norhashidah
2015-01-01
Over the last few decades, cubic splines have been widely used to approximate differential equations due to their ability to produce highly accurate solutions. In this paper, the numerical solution of a two-dimensional elliptic partial differential equation is treated by a specific cubic spline approximation in the x-direction and finite difference in the y-direction. A four point explicit group (EG) iterative scheme with an acceleration tool is then applied to the obtained system. The formulation and implementation of the method for solving physical problems are presented in detail. The complexity of computational is also discussed and the comparative results are tabulated to illustrate the efficiency of the proposed method. PMID:26182211
Generalized Kubelka-Munk approximation for multiple scattering of polarized light.
Sandoval, Christopher; Kim, Arnold D
2017-02-01
We introduce a new model for multiple scattering of polarized light by statistically isotropic and mirror-symmetric particles, which we call the generalized Kubelka-Munk (gKM) approximation. It is obtained through a linear transformation of the system of equations resulting from applying the double spherical harmonics approximation of order one to the vector radiative transfer equation (vRTE). The result is a 32×32 system of differential equations that is much simpler than the vRTE. We compare numerical solutions of the vRTE with the gKM approximation for the problem in which a plane wave is normally incident on a plane-parallel slab composed of a uniform absorbing and scattering medium. These comparisons show that the gKM approximation accurately captures the key features of the polarization state of multiply scattered light. In particular, the gKM approximation accurately captures the complicated polarization characteristics of light backscattered by an optically thick medium composed of a monodisperse distribution of dielectric spheres over a broad range of sphere sizes.
NASA Astrophysics Data System (ADS)
Arthur, Jonathan W.; Haymet, A. D. J.
1999-03-01
Hydrophobic hydration is studied with an information theory approximation, using the first two moments of the number of solvent centers in a cavity in liquid water, calculated from the density and the pair correlation function. The excess chemical potential, entropy, and heat capacity of solvation are determined for three cases: the two-dimensional MB model of water, in both the (i) NPT and (ii) NVT ensembles, and (iii) the central force CF1 model of water in the NPT ensemble. The results are compared with Monte Carlo simulations and experimental measurements from the literature. The information theory approximation, using only the first two moments, accurately determines the excess chemical potential and entropy of solvation but is unable to predict the excess heat capacity of solvation. Little difference is found between the results obtained using the uniform prior and the ideal gas prior. Molecular dynamics simulations are performed to calculate the excess chemical potential of solvation of soft-spheres as a function of solute size. These results are compared with the solvation of a hard sphere using the information theory approximation and previous molecular dynamics simulations of Lennard-Jones spheres in water. The information theory approximation is found to predict the free energy of solvation as a function of size accurately up to a cavity diameter of approximately 3.5 Å.
Wavelet Approximation in Data Assimilation
NASA Technical Reports Server (NTRS)
Tangborn, Andrew; Atlas, Robert (Technical Monitor)
2002-01-01
Estimation of the state of the atmosphere with the Kalman filter remains a distant goal because of high computational cost of evolving the error covariance for both linear and nonlinear systems. Wavelet approximation is presented here as a possible solution that efficiently compresses both global and local covariance information. We demonstrate the compression characteristics on the the error correlation field from a global two-dimensional chemical constituent assimilation, and implement an adaptive wavelet approximation scheme on the assimilation of the one-dimensional Burger's equation. In the former problem, we show that 99%, of the error correlation can be represented by just 3% of the wavelet coefficients, with good representation of localized features. In the Burger's equation assimilation, the discrete linearized equations (tangent linear model) and analysis covariance are projected onto a wavelet basis and truncated to just 6%, of the coefficients. A nearly optimal forecast is achieved and we show that errors due to truncation of the dynamics are no greater than the errors due to covariance truncation.
Hierarchical Approximate Bayesian Computation
Turner, Brandon M.; Van Zandt, Trisha
2013-01-01
Approximate Bayesian computation (ABC) is a powerful technique for estimating the posterior distribution of a model’s parameters. It is especially important when the model to be fit has no explicit likelihood function, which happens for computational (or simulation-based) models such as those that are popular in cognitive neuroscience and other areas in psychology. However, ABC is usually applied only to models with few parameters. Extending ABC to hierarchical models has been difficult because high-dimensional hierarchical models add computational complexity that conventional ABC cannot accommodate. In this paper we summarize some current approaches for performing hierarchical ABC and introduce a new algorithm called Gibbs ABC. This new algorithm incorporates well-known Bayesian techniques to improve the accuracy and efficiency of the ABC approach for estimation of hierarchical models. We then use the Gibbs ABC algorithm to estimate the parameters of two models of signal detection, one with and one without a tractable likelihood function. PMID:24297436
Approximate inference on planar graphs using loop calculus and belief progagation
Chertkov, Michael; Gomez, Vicenc; Kappen, Hilbert
2009-01-01
We introduce novel results for approximate inference on planar graphical models using the loop calculus framework. The loop calculus (Chertkov and Chernyak, 2006b) allows to express the exact partition function Z of a graphical model as a finite sum of terms that can be evaluated once the belief propagation (BP) solution is known. In general, full summation over all correction terms is intractable. We develop an algorithm for the approach presented in Chertkov et al. (2008) which represents an efficient truncation scheme on planar graphs and a new representation of the series in terms of Pfaffians of matrices. We analyze in detail both the loop series and the Pfaffian series for models with binary variables and pairwise interactions, and show that the first term of the Pfaffian series can provide very accurate approximations. The algorithm outperforms previous truncation schemes of the loop series and is competitive with other state-of-the-art methods for approximate inference.
Saddlepoint approximations for small sample logistic regression problems.
Platt, R W
2000-02-15
Double saddlepoint approximations provide quick and accurate approximations to exact conditional tail probabilities in a variety of situations. This paper describes the use of these approximations in two logistic regression problems. An investigation of regression analysis of the log-odds ratio in a sequence or set of 2x2 tables via simulation studies shows that in practical settings the saddlepoint methods closely approximate exact conditional inference. The double saddlepoint approximation in the test for trend in a sequence of binomial random variates is also shown, via simulation studies, to be an effective approximation to exact conditional inference.
Ghoumaid, A.; Benamira, F.; Guechi, L.
2016-02-15
It is shown that the application of the Nikiforov-Uvarov method by Ikhdair for solving the Dirac equation with the radial Rosen-Morse potential plus the spin-orbit centrifugal term is inadequate because the required conditions are not satisfied. The energy spectra given is incorrect and the wave functions are not physically acceptable. We clarify the problem and prove that the spinor wave functions are expressed in terms of the generalized hypergeometric functions {sub 2}F{sub 1}(a, b, c; z). The energy eigenvalues for the bound states are given by the solution of a transcendental equation involving the hypergeometric function.
Approximation to the Probability Density at the Output of a Photmultiplier Tube
NASA Technical Reports Server (NTRS)
Stokey, R. J.; Lee, P. J.
1983-01-01
The probability density of the integrated output of a photomultiplier tube (PMT) is approximated by the Gaussian, Rayleigh, and Gamma probability densities. The accuracy of the approximations depends on the signal energy alpha: the Gamma distribution is accurate for all alpha, the Raleigh distribution is accurate for small alpha (approximate or less than 1 photon) and the Gaussian distribution is accurate for large alpha (approximate or greater than 10 photons).
Contextual classification of multispectral image data: Approximate algorithm
NASA Technical Reports Server (NTRS)
Tilton, J. C. (Principal Investigator)
1980-01-01
An approximation to a classification algorithm incorporating spatial context information in a general, statistical manner is presented which is computationally less intensive. Classifications that are nearly as accurate are produced.
NASA Astrophysics Data System (ADS)
Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning
2016-02-01
The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.
Fast solvers for finite difference approximations for the Stokes and Navier-Stokes equations
Shin, D.
1992-01-01
The authors consider several methods for solving the linear equations arising from finite difference discretizations of the Stokes equations. The pressure equation method presented here for the first time, apparently, and the method, presented by Bramble and Pasciak, are shown to have computational effort that grows slowly with the number of grid points. The methods work with second-order accurate discretizations. Computational results are shown for both the Stokes and incompressible Navier-Stokes at low Reynolds number. The inf-sup conditions resulting from three finite difference approximations of the Stokes equations are proven. These conditions are used to prove that the Schur complement Q[sub h] of the linear system generated by each of these approximations is bounded uniformly away from zero. For the pressure equation method, this guarantees that the conjugate gradient method applied to Q[sub h] converges in a finite number of iterations which is independent of mesh size. The fact that Q[sub h] is bounded below is used to prove convergence estimates for the solutions generated by these finite difference approximations. One of the estimates is for a staggered grid and the estimate of the scheme shows that both the pressure and the velocity parts of the solution are second-order accurate. Iterative methods are compared by the use of the regularized central differencing introduced by Strikwerda. Several finite difference approximations of the Stokes equations by the SOR method are compared and the excellence of the approximations by the regularized central differencing over the other finite difference approximation is mentioned. This difference gives rise to a linear equation with a matrix which is slightly non-symmetric. The convergence of the typical steepest descent method and conjugate gradient method, which is almost as same as the typical conjugate gradient method, applied to slightly non-symmetric positive definite matrices are proven.
Shear viscosity in the postquasistatic approximation
Peralta, C.; Rosales, L.; Rodriguez-Mueller, B.; Barreto, W.
2010-05-15
We apply the postquasistatic approximation, an iterative method for the evolution of self-gravitating spheres of matter, to study the evolution of anisotropic nonadiabatic radiating and dissipative distributions in general relativity. Dissipation is described by viscosity and free-streaming radiation, assuming an equation of state to model anisotropy induced by the shear viscosity. We match the interior solution, in noncomoving coordinates, with the Vaidya exterior solution. Two simple models are presented, based on the Schwarzschild and Tolman VI solutions, in the nonadiabatic and adiabatic limit. In both cases, the eventual collapse or expansion of the distribution is mainly controlled by the anisotropy induced by the viscosity.
Countably QC-Approximating Posets
Mao, Xuxin; Xu, Luoshan
2014-01-01
As a generalization of countably C-approximating posets, the concept of countably QC-approximating posets is introduced. With the countably QC-approximating property, some characterizations of generalized completely distributive lattices and generalized countably approximating posets are given. The main results are as follows: (1) a complete lattice is generalized completely distributive if and only if it is countably QC-approximating and weakly generalized countably approximating; (2) a poset L having countably directed joins is generalized countably approximating if and only if the lattice σc(L)op of all σ-Scott-closed subsets of L is weakly generalized countably approximating. PMID:25165730
A method for solving stochastic equations by reduced order models and local approximations
Grigoriu, M.
2012-08-01
A method is proposed for solving equations with random entries, referred to as stochastic equations (SEs). The method is based on two recent developments. The first approximates the response surface giving the solution of a stochastic equation as a function of its random parameters by a finite set of hyperplanes tangent to it at expansion points selected by geometrical arguments. The second approximates the vector of random parameters in the definition of a stochastic equation by a simple random vector, referred to as stochastic reduced order model (SROM), and uses it to construct a SROM for the solution of this equation. The proposed method is a direct extension of these two methods. It uses SROMs to select expansion points, rather than selecting these points by geometrical considerations, and represents the solution by linear and/or higher order local approximations. The implementation and the performance of the method are illustrated by numerical examples involving random eigenvalue problems and stochastic algebraic/differential equations. The method is conceptually simple, non-intrusive, efficient relative to classical Monte Carlo simulation, accurate, and guaranteed to converge to the exact solution.
Practical aspects of spatially high accurate methods
NASA Technical Reports Server (NTRS)
Godfrey, Andrew G.; Mitchell, Curtis R.; Walters, Robert W.
1992-01-01
The computational qualities of high order spatially accurate methods for the finite volume solution of the Euler equations are presented. Two dimensional essentially non-oscillatory (ENO), k-exact, and 'dimension by dimension' ENO reconstruction operators are discussed and compared in terms of reconstruction and solution accuracy, computational cost and oscillatory behavior in supersonic flows with shocks. Inherent steady state convergence difficulties are demonstrated for adaptive stencil algorithms. An exact solution to the heat equation is used to determine reconstruction error, and the computational intensity is reflected in operation counts. Standard MUSCL differencing is included for comparison. Numerical experiments presented include the Ringleb flow for numerical accuracy and a shock reflection problem. A vortex-shock interaction demonstrates the ability of the ENO scheme to excel in simulating unsteady high-frequency flow physics.
NASA Astrophysics Data System (ADS)
Pratiwi, B. N.; Suparmi, A.; Cari, C.; Husein, A. S.; Yunianto, M.
2016-08-01
We apllied asymptotic iteration method (AIM) to obtain the analytical solution of the Dirac equation in case exact pseudospin symmetry in the presence of modified Pcischl- Teller potential and trigonometric Scarf II non-central potential. The Dirac equation was solved by variables separation into one dimensional Dirac equation, the radial part and angular part equation. The radial and angular part equation can be reduced into hypergeometric type equation by variable substitution and wavefunction substitution and then transform it into AIM type equation to obtain relativistic energy eigenvalue and wavefunctions. Relativistic energy was calculated numerically by Matlab software. And then relativistic energy spectrum and wavefunctions were visualized by Matlab software. The results show that the increase in the radial quantum number nr causes decrease in the relativistic energy spectrum. The negative value of energy is taken due to the pseudospin symmetry limit. Several quantum wavefunctions were presented in terms of the hypergeometric functions.
Approximation methods in gravitational-radiation theory
NASA Technical Reports Server (NTRS)
Will, C. M.
1986-01-01
The observation of gravitational-radiation damping in the binary pulsar PSR 1913 + 16 and the ongoing experimental search for gravitational waves of extraterrestrial origin have made the theory of gravitational radiation an active branch of classical general relativity. In calculations of gravitational radiation, approximation methods play a crucial role. Recent developments are summarized in two areas in which approximations are important: (a) the quadrupole approxiamtion, which determines the energy flux and the radiation reaction forces in weak-field, slow-motion, source-within-the-near-zone systems such as the binary pulsar; and (b) the normal modes of oscillation of black holes, where the Wentzel-Kramers-Brillouin approximation gives accurate estimates of the complex frequencies of the modes.
NASA Astrophysics Data System (ADS)
Kojima, H.; Yamada, A.; Okazaki, S.
2015-05-01
The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.
An approximate viscous shock layer approach to calculating hypersonic flows about blunt-nosed bodies
NASA Technical Reports Server (NTRS)
Cheatwood, F. MCN.; Dejarnette, F. R.
1991-01-01
An approximate axisymmetric method has been developed which can reliably calculate fully viscous hypersonic flows over blunt-nosed bodies. By substituting Maslen's second order pressure expression for the normal momentum equation, a simplified form of the viscous shock layer (VSL) equations is obtained. This approach can solve both the subsonic and supersonic regions of the shock layer without a starting solution for the shock shape. Since the method is fully viscous, the problems associated with coupling a boundary-layer solution with an inviscid-layer solution are avoided. This procedure is significantly faster than the parabolized Navier-Stokes (PNS) or VSL solvers and would be useful in a preliminary design environment. Problems associated with a previously developed approximate VSL technique are addressed. Surface heat transfer and pressure predictions are comparable to both VSL results and experimental data. The present technique generates its own shock shape as part of its solution, and therefore could be used to provide more accurate initial shock shapes for higher-order procedures which require starting solutions.
Mean-Field Approximation to the Hydrophobic Hydration in the Liquid-Vapor Interface of Water.
Abe, Kiharu; Sumi, Tomonari; Koga, Kenichiro
2016-03-03
A mean-field approximation to the solvation of nonpolar solutes in the liquid-vapor interface of aqueous solutions is proposed. It is first remarked with a numerical illustration that the solvation of a methane-like solute in bulk liquid water is accurately described by the mean-field theory of liquids, the main idea of which is that the probability (Pcav) of finding a cavity in the solvent that can accommodate the solute molecule and the attractive interaction energy (uatt) that the solute would feel if it is inserted in such a cavity are both functions of the solvent density alone. It is then assumed that the basic idea is still valid in the liquid-vapor interface, but Pcav and uatt are separately functions of different coarse-grained local densities, not functions of a common local density. Validity of the assumptions is confirmed for the solvation of the methane-like particle in the interface of model water at temperatures between 253 and 613 K. With the mean-field approximation extended to the inhomogeneous system the local solubility profiles across the interface at various temperatures are calculated from Pcav and uatt obtained at a single temperature. The predicted profiles are in excellent agreement with those obtained by the direct calculation of the excess chemical potential over an interfacial region where the solvent local density varies most rapidly.
Numerical approximation of head and flux covariances in three dimensions using mixed finite elements
NASA Astrophysics Data System (ADS)
James, Andrew I.; Graham, Wendy D.
A numerical method is developed for accurately approximating head and flux covariances and cross-covariances in finite two- and three-dimensional domains using the mixed finite element method. The method is useful for determining head and flux covariances for non-stationary flow fields, for example those induced by injection or extraction wells, impermeable subsurface barriers, or non-stationary hydraulic conductivity fields. Because the numerical approximations to the flux covariances are obtained directly from the solution to the coupled problem rather than having to differentiate head covariances, the approximations are in general more accurate than those obtained from conventional finite difference or finite element methods. Results for uniform flow example problems are consistent with results from previously published finite domain analyses and demonstrate that head variances and covariances are quite sensitive to boundary conditions and the size of the bounded domain. Flux variances and covariances are less sensitive to boundary conditions and domain size. Results comparing approximations from lower-order Raviart-Thomas-Nedelec and higher order Brezzi-Douglas-Marini [9] finite element spaces indicate that higher order element space improve the estimate of the flux covariances, but do not significantly affect the estimate of the head covariances.
NASA Astrophysics Data System (ADS)
Hariharan, Venkatnarayan; Vasi, Juzer; Ramgopal Rao, V.
2009-02-01
In developing the drain current model of a symmetrically driven, undoped (or lightly doped) symmetric double-gate MOSFET (SDGFET), one encounters a transcendental equation relating the value of an intermediate variable β (which is related to the inversion charge areal density and also surface-potential) to the gate and drain voltages; as a result, it doesn't have a closed form solution. From a compact modeling perspective, it is desirable to have closed form expressions in order to implement them in a circuit simulator. In this paper, we present an accurate closed form approximation for the inversion charge areal density, based on the Lambert-W function. We benchmark our approximation against other existing approximations and show that our approximation is computationally the most efficient and numerically the most robust, at a reduced but acceptable accuracy. Hence, it is suitable for use in implementing inversion charge based compact models.
Accurate numerical solutions for elastic-plastic models. [LMFBR
Schreyer, H. L.; Kulak, R. F.; Kramer, J. M.
1980-03-01
The accuracy of two integration algorithms is studied for the common engineering condition of a von Mises, isotropic hardening model under plane stress. Errors in stress predictions for given total strain increments are expressed with contour plots of two parameters: an angle in the pi plane and the difference between the exact and computed yield-surface radii. The two methods are the tangent-predictor/radial-return approach and the elastic-predictor/radial-corrector algorithm originally developed by Mendelson. The accuracy of a combined tangent-predictor/radial-corrector algorithm is also investigated.
Accurate Evaluation of Quantum Integrals
NASA Technical Reports Server (NTRS)
Galant, D. C.; Goorvitch, D.; Witteborn, Fred C. (Technical Monitor)
1995-01-01
Combining an appropriate finite difference method with Richardson's extrapolation results in a simple, highly accurate numerical method for solving a Schrodinger's equation. Important results are that error estimates are provided, and that one can extrapolate expectation values rather than the wavefunctions to obtain highly accurate expectation values. We discuss the eigenvalues, the error growth in repeated Richardson's extrapolation, and show that the expectation values calculated on a crude mesh can be extrapolated to obtain expectation values of high accuracy.
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.
Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.
Montoya-Castillo, Andrés; Reichman, David R
2016-05-14
We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.
Accurate basis set truncation for wavefunction embedding
NASA Astrophysics Data System (ADS)
Barnes, Taylor A.; Goodpaster, Jason D.; Manby, Frederick R.; Miller, Thomas F.
2013-07-01
Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)], 10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding.
DELO-BEZIER FORMAL SOLUTIONS OF THE POLARIZED RADIATIVE TRANSFER EQUATION
De la Cruz Rodriguez, J.; Piskunov, N.
2013-02-10
We present two new accurate and efficient methods to compute the formal solution of the polarized radiative transfer equation. In this work, the source function and the absorption matrix are approximated using quadratic and cubic Bezier spline interpolants. These schemes provide second- and third-order approximations, respectively, and do not suffer from erratic behavior of the polynomial approximation (overshooting). The accuracy and the convergence of the new method are studied along with other popular solutions of the radiative transfer equation, using stellar atmospheres with strong gradients in the line-of-sight velocity and in the magnetic-field vector.
Quantum Calisthenics: Gaussians, The Path Integral and Guided Numerical Approximations
Weinstein, Marvin; /SLAC
2009-02-12
It is apparent to anyone who thinks about it that, to a large degree, the basic concepts of Newtonian physics are quite intuitive, but quantum mechanics is not. My purpose in this talk is to introduce you to a new, much more intuitive way to understand how quantum mechanics works. I begin with an incredibly easy way to derive the time evolution of a Gaussian wave-packet for the case free and harmonic motion without any need to know the eigenstates of the Hamiltonian. This discussion is completely analytic and I will later use it to relate the solution for the behavior of the Gaussian packet to the Feynman path-integral and stationary phase approximation. It will be clear that using the information about the evolution of the Gaussian in this way goes far beyond what the stationary phase approximation tells us. Next, I introduce the concept of the bucket brigade approach to dealing with problems that cannot be handled totally analytically. This approach combines the intuition obtained in the initial discussion, as well as the intuition obtained from the path-integral, with simple numerical tools. My goal is to show that, for any specific process, there is a simple Hilbert space interpretation of the stationary phase approximation. I will then argue that, from the point of view of numerical approximations, the trajectory obtained from my generalization of the stationary phase approximation specifies that subspace of the full Hilbert space that is needed to compute the time evolution of the particular state under the full Hamiltonian. The prescription I will give is totally non-perturbative and we will see, by the grace of Maple animations computed for the case of the anharmonic oscillator Hamiltonian, that this approach allows surprisingly accurate computations to be performed with very little work. I think of this approach to the path-integral as defining what I call a guided numerical approximation scheme. After the discussion of the anharmonic oscillator I will
DALI: Derivative Approximation for LIkelihoods
NASA Astrophysics Data System (ADS)
Sellentin, Elena
2015-07-01
DALI (Derivative Approximation for LIkelihoods) is a fast approximation of non-Gaussian likelihoods. It extends the Fisher Matrix in a straightforward way and allows for a wider range of posterior shapes. The code is written in C/C++.
An approximation theory for the identification of linear thermoelastic systems
NASA Technical Reports Server (NTRS)
Rosen, I. G.; Su, Chien-Hua Frank
1990-01-01
An abstract approximation framework and convergence theory for the identification of thermoelastic systems is developed. Starting from an abstract operator formulation consisting of a coupled second order hyperbolic equation of elasticity and first order parabolic equation for heat conduction, well-posedness is established using linear semigroup theory in Hilbert space, and a class of parameter estimation problems is then defined involving mild solutions. The approximation framework is based upon generic Galerkin approximation of the mild solutions, and convergence of solutions of the resulting sequence of approximating finite dimensional parameter identification problems to a solution of the original infinite dimensional inverse problem is established using approximation results for operator semigroups. An example involving the basic equations of one dimensional linear thermoelasticity and a linear spline based scheme are discussed. Numerical results indicate how the approach might be used in a study of damping mechanisms in flexible structures.
Application of the multigrid solution technique to hypersonic entry vehicles
NASA Astrophysics Data System (ADS)
Greene, Francis A.
1994-09-01
Multigrid techniques have been incorporated into an existing hypersonic flow analysis code, the Langley aerothermodynamic upwind relaxation algorithm. The multigrid scheme is based on the full approximation storage approach and uses full multigrid to obtain a well-defined fine-mesh starting solution. Predictions were obtained using standard transfer operators, and a V cycle was used to control grid sequencing. Computed hypersonic flow solutions, compared with experimental data for a 15-deg blunted sphere-cone and a blended-wing body, are presented. It is shown that the algorithm predicts heating rates accurately, and computes solutions in one-third the computational time of the nonmultigrid algorithm.
Taylor Approximations and Definite Integrals
ERIC Educational Resources Information Center
Gordon, Sheldon P.
2007-01-01
We investigate the possibility of approximating the value of a definite integral by approximating the integrand rather than using numerical methods to approximate the value of the definite integral. Particular cases considered include examples where the integral is improper, such as an elliptic integral. (Contains 4 tables and 2 figures.)
B-term approximation using tree-structured Haar transforms
NASA Astrophysics Data System (ADS)
Ho, Hsin-Han; Egiazarian, Karen O.; Mitra, Sanjit K.
2009-02-01
We present a heuristic solution for B-term approximation using Tree-Structured Haar (TSH) transforms. Our solution consists of two main stages: best basis selection and greedy approximation. In addition, when approximating the same signal with different B constraint or error metric, our solution also provides the flexibility of having less overall running time at expense of more storage space. We adopted lattice structure to index basis vectors, so that one index value can fully specify a basis vector. Based on the concept of fast computation of TSH transform by butterfly network, we also developed an algorithm for directly deriving butterfly parameters and incorporated it into our solution. Results show that, when the error metric is normalized l1-norm and normalized l2-norm, our solution has comparable (sometimes better) approximation quality with prior data synopsis algorithms.
NASA Astrophysics Data System (ADS)
Liu, Y.; Li, T.; Zhu, C.; Zhang, R.; Wu, Y.
2015-12-01
Three-dimensional (3-D) electromagnetic (EM) forward modelling and inversion continues to be an important issue for the correct interpretation of EM data.To this end,approximate solutions have been developed that allow the construction of relatively fast forward modelling and inversion schemes.We have developed an improved quasi-linear approximation which is more appropriate in solving the linear equation for greatly shortening calculation time.We achieved this by using green's function properties.Then we introduced the improved quasi-linear approximation to spectral induced polarization (SIP) to tackle the problem of the resolution and the efficiency.The localized quasi-linear (LQL) approximation theory is appropriate for multisource array-type surveys assuming that the normal field is slowly varying within the inhomogeneity domain.However,the normal field of attenuates severely which dose not satisfy the assumption of the LQL approximation.As a consenquence,the imaginary part is not accurate when LQL approximation is adopted for the simulation.The improved quasi-linear approximation provide a new approach with the same resolution of QL approximation and much less calculation time.We have also constructed three-dimensional SIP forward modeling based on improved quasi-linear approximation method.It only takes 0.8s for forward modeling when inhomogeneity domain is divided into 2000 blocks.Beyond that, we have introduced the Cole-Cole model to the algorithm and complete the three-dimensional complex resistivity conjugate gradient inversion with parameter restraint.The model trial results show that this method can obtain good inversion results in physical parameters such as zero frequency resistivity, polarization.The results demonstrate the stability and the efficiency of the improved quasi-linear approximation and the method may be a practical solution for3-D EM forward modelling and inversion of SIP.
Modeling transport in transient ground-water flow: An unacknowledged approximation
Goode, Daniel J.
1992-01-01
During unsteady or transient ground-water flow, the fluid mass per unit volume of aquifer changes as the potentiometric head changes, and solute transport is affected by this change in fluid storage. Three widely applied numerical models of two-dimensional transport partially account for the effects of transient flow by removing terms corresponding to the fluid continuity equation from the transport equation, resulting in a simpler governing equation. However, fluid-storage terms remaining in the transport equation that change during transient flow are, in certain cases, held constant in time in these models. For the case of increasing heads, this approximation, which is unacknowledged in these models' documentation, leads to transport velocities that are too high, and increased concentration at fluid and solute sources. If heads are dropping in time, computed transport velocities are too low. Using parameters that somewhat exaggerate the effects of this approximation, an example numerical simulation indicates solute travel time error of about 14 percent but only minor errors due to incorrect dilution volume. For horizontal flow and transport models that assume fluid density is constant, the product of porosity and aquifer thickness changes in time: initial porosity times initial thickness plus the change in head times the storage coefficient. This formula reduces to the saturated thickness in unconfined aquifers if porosity is assumed to be constant and equal to specific yield. The computational cost of this more accurate representation is insignificant and is easily incorporated in numerical models of solute transport.
Cosmic shear covariance: the log-normal approximation
NASA Astrophysics Data System (ADS)
Hilbert, S.; Hartlap, J.; Schneider, P.
2011-12-01
Context. Accurate estimates of the errors on the cosmological parameters inferred from cosmic shear surveys require accurate estimates of the covariance of the cosmic shear correlation functions. Aims: We seek approximations to the cosmic shear covariance that are as easy to use as the common approximations based on normal (Gaussian) statistics, but yield more accurate covariance matrices and parameter errors. Methods: We derive expressions for the cosmic shear covariance under the assumption that the underlying convergence field follows log-normal statistics. We also derive a simplified version of this log-normal approximation by only retaining the most important terms beyond normal statistics. We use numerical simulations of weak lensing to study how well the normal, log-normal, and simplified log-normal approximations as well as empirical corrections to the normal approximation proposed in the literature reproduce shear covariances for cosmic shear surveys. We also investigate the resulting confidence regions for cosmological parameters inferred from such surveys. Results: We find that the normal approximation substantially underestimates the cosmic shear covariances and the inferred parameter confidence regions, in particular for surveys with small fields of view and large galaxy densities, but also for very wide surveys. In contrast, the log-normal approximation yields more realistic covariances and confidence regions, but also requires evaluating slightly more complicated expressions. However, the simplified log-normal approximation, although as simple as the normal approximation, yields confidence regions that are almost as accurate as those obtained from the log-normal approximation. The empirical corrections to the normal approximation do not yield more accurate covariances and confidence regions than the (simplified) log-normal approximation. Moreover, they fail to produce positive-semidefinite data covariance matrices in certain cases, rendering them
Quantum Monte Carlo: Faster, More Reliable, And More Accurate
NASA Astrophysics Data System (ADS)
Anderson, Amos Gerald
2010-06-01
The Schrodinger Equation has been available for about 83 years, but today, we still strain to apply it accurately to molecules of interest. The difficulty is not theoretical in nature, but practical, since we're held back by lack of sufficient computing power. Consequently, effort is applied to find acceptable approximations to facilitate real time solutions. In the meantime, computer technology has begun rapidly advancing and changing the way we think about efficient algorithms. For those who can reorganize their formulas to take advantage of these changes and thereby lift some approximations, incredible new opportunities await. Over the last decade, we've seen the emergence of a new kind of computer processor, the graphics card. Designed to accelerate computer games by optimizing quantity instead of quality in processor, they have become of sufficient quality to be useful to some scientists. In this thesis, we explore the first known use of a graphics card to computational chemistry by rewriting our Quantum Monte Carlo software into the requisite "data parallel" formalism. We find that notwithstanding precision considerations, we are able to speed up our software by about a factor of 6. The success of a Quantum Monte Carlo calculation depends on more than just processing power. It also requires the scientist to carefully design the trial wavefunction used to guide simulated electrons. We have studied the use of Generalized Valence Bond wavefunctions to simply, and yet effectively, captured the essential static correlation in atoms and molecules. Furthermore, we have developed significantly improved two particle correlation functions, designed with both flexibility and simplicity considerations, representing an effective and reliable way to add the necessary dynamic correlation. Lastly, we present our method for stabilizing the statistical nature of the calculation, by manipulating configuration weights, thus facilitating efficient and robust calculations. Our
NASA Technical Reports Server (NTRS)
Robertson, J. S.; Siegman, W. L.; Jacobson, M. J.
1989-01-01
There is substantial interest in the analytical and numerical modeling of low-frequency, long-range atmospheric acoustic propagation. Ray-based models, because of frequency limitations, do not always give an adequate prediction of quantities such as sound pressure or intensity levels. However, the parabolic approximation method, widely used in ocean acoustics, and often more accurate than ray models for lower frequencies of interest, can be applied to acoustic propagation in the atmosphere. Modifications of an existing implicit finite-difference implementation for computing solutions to the parabolic approximation are discussed. A locally-reacting boundary is used together with a one-parameter impedance model. Intensity calculations are performed for a number of flow resistivity values in both quiescent and windy atmospheres. Variations in the value of this parameter are shown to have substantial effects on the spatial variation of the acoustic signal.
NASA Astrophysics Data System (ADS)
Messina, Michael; Wilson, Kent R.; Krause, Jeffrey L.
1996-01-01
The exact formulation of quantum control is now well known and sufficiently general to describe multidimensional quantum systems. The implementation of this formalism relies on the solution of the time-dependent Schrödinger equation (TDSE) of the system under study, and thus far has been limited for computational reasons to simple quantum systems of very small dimensionality. To study quantum control in larger systems, such as polyatomic molecules and condensed phases, we explore an implementation of the control formalism in which the TDSE is solved approximately using the time-dependent Hartree (TDH) approximation. We demonstrate formally that the TDH approximation greatly simplifies the implementation of control in the weak response regime for multidimensional systems. We also present numerical examples to show that the TDH approximation for the weak response case is sufficiently accurate to predict the laser fields that best drive a quantum system to a desired goal at a desired time, in systems containing more than one degree of freedom, by considering a two-dimensional quantum system and comparing the optimal fields obtained by solving the TDSE exactly to those obtained using the TDH approximation.
Exponential Approximations Using Fourier Series Partial Sums
NASA Technical Reports Server (NTRS)
Banerjee, Nana S.; Geer, James F.
1997-01-01
The problem of accurately reconstructing a piece-wise smooth, 2(pi)-periodic function f and its first few derivatives, given only a truncated Fourier series representation of f, is studied and solved. The reconstruction process is divided into two steps. In the first step, the first 2N + 1 Fourier coefficients of f are used to approximate the locations and magnitudes of the discontinuities in f and its first M derivatives. This is accomplished by first finding initial estimates of these quantities based on certain properties of Gibbs phenomenon, and then refining these estimates by fitting the asymptotic form of the Fourier coefficients to the given coefficients using a least-squares approach. It is conjectured that the locations of the singularities are approximated to within O(N(sup -M-2), and the associated jump of the k(sup th) derivative of f is approximated to within O(N(sup -M-l+k), as N approaches infinity, and the method is robust. These estimates are then used with a class of singular basis functions, which have certain 'built-in' singularities, to construct a new sequence of approximations to f. Each of these new approximations is the sum of a piecewise smooth function and a new Fourier series partial sum. When N is proportional to M, it is shown that these new approximations, and their derivatives, converge exponentially in the maximum norm to f, and its corresponding derivatives, except in the union of a finite number of small open intervals containing the points of singularity of f. The total measure of these intervals decreases exponentially to zero as M approaches infinity. The technique is illustrated with several examples.
Revisiting approximate dynamic programming and its convergence.
Heydari, Ali
2014-12-01
Value iteration-based approximate/adaptive dynamic programming (ADP) as an approximate solution to infinite-horizon optimal control problems with deterministic dynamics and continuous state and action spaces is investigated. The learning iterations are decomposed into an outer loop and an inner loop. A relatively simple proof for the convergence of the outer-loop iterations to the optimal solution is provided using a novel idea with some new features. It presents an analogy between the value function during the iterations and the value function of a fixed-final-time optimal control problem. The inner loop is utilized to avoid the need for solving a set of nonlinear equations or a nonlinear optimization problem numerically, at each iteration of ADP for the policy update. Sufficient conditions for the uniqueness of the solution to the policy update equation and for the convergence of the inner-loop iterations to the solution are obtained. Afterwards, the results are formed as a learning algorithm for training a neurocontroller or creating a look-up table to be used for optimal control of nonlinear systems with different initial conditions. Finally, some of the features of the investigated method are numerically analyzed.
Combining global and local approximations
NASA Technical Reports Server (NTRS)
Haftka, Raphael T.
1991-01-01
A method based on a linear approximation to a scaling factor, designated the 'global-local approximation' (GLA) method, is presented and shown capable of extending the range of usefulness of derivative-based approximations to a more refined model. The GLA approach refines the conventional scaling factor by means of a linearly varying, rather than constant, scaling factor. The capabilities of the method are demonstrated for a simple beam example with a crude and more refined FEM model.
Combining global and local approximations
Haftka, R.T. )
1991-09-01
A method based on a linear approximation to a scaling factor, designated the 'global-local approximation' (GLA) method, is presented and shown capable of extending the range of usefulness of derivative-based approximations to a more refined model. The GLA approach refines the conventional scaling factor by means of a linearly varying, rather than constant, scaling factor. The capabilities of the method are demonstrated for a simple beam example with a crude and more refined FEM model. 6 refs.
Estimation of distribution algorithms with Kikuchi approximations.
Santana, Roberto
2005-01-01
The question of finding feasible ways for estimating probability distributions is one of the main challenges for Estimation of Distribution Algorithms (EDAs). To estimate the distribution of the selected solutions, EDAs use factorizations constructed according to graphical models. The class of factorizations that can be obtained from these probability models is highly constrained. Expanding the class of factorizations that could be employed for probability approximation is a necessary step for the conception of more robust EDAs. In this paper we introduce a method for learning a more general class of probability factorizations. The method combines a reformulation of a probability approximation procedure known in statistical physics as the Kikuchi approximation of energy, with a novel approach for finding graph decompositions. We present the Markov Network Estimation of Distribution Algorithm (MN-EDA), an EDA that uses Kikuchi approximations to estimate the distribution, and Gibbs Sampling (GS) to generate new points. A systematic empirical evaluation of MN-EDA is done in comparison with different Bayesian network based EDAs. From our experiments we conclude that the algorithm can outperform other EDAs that use traditional methods of probability approximation in the optimization of functions with strong interactions among their variables.
Phenomenological applications of rational approximants
NASA Astrophysics Data System (ADS)
Gonzàlez-Solís, Sergi; Masjuan, Pere
2016-08-01
We illustrate the powerfulness of Padé approximants (PAs) as a summation method and explore one of their extensions, the so-called quadratic approximant (QAs), to access both space- and (low-energy) time-like (TL) regions. As an introductory and pedagogical exercise, the function 1 zln(1 + z) is approximated by both kind of approximants. Then, PAs are applied to predict pseudoscalar meson Dalitz decays and to extract Vub from the semileptonic B → πℓνℓ decays. Finally, the π vector form factor in the TL region is explored using QAs.
Approximate inverse preconditioning of iterative methods for nonsymmetric linear systems
Benzi, M.; Tuma, M.
1996-12-31
A method for computing an incomplete factorization of the inverse of a nonsymmetric matrix A is presented. The resulting factorized sparse approximate inverse is used as a preconditioner in the iterative solution of Ax = b by Krylov subspace methods.
A test of the adhesion approximation for gravitational clustering
NASA Technical Reports Server (NTRS)
Melott, Adrian L.; Shandarin, Sergei F.; Weinberg, David H.
1994-01-01
We quantitatively compare a particle implementation of the adhesion approximation to fully nonlinear, numerical 'N-body' simulations. Our primary tool, cross-correlation of N-body simulations with the adhesion approximation, indicates good agreement, better than that found by the same test performed with the Zel'dovich approximation (hereafter ZA). However, the cross-correlation is not as good as that of the truncated Zel'dovich approximation (TZA), obtained by applying the Zel'dovich approximation after smoothing the initial density field with a Gaussian filter. We confirm that the adhesion approximation produces an excessively filamentary distribution. Relative to the N-body results, we also find that: (a) the power spectrum obtained from the adhesion approximation is more accurate that that from ZA to TZA, (b) the error in the phase angle of Fourier components is worse that that from TZA, and (c) the mass distribution function is more accurate than that from ZA or TZA. It appears that adhesion performs well statistically, but that TZA is more accurate dynamically, in the sense of moving mass to the right place.
A test of the adhesion approximation for gravitational clustering
NASA Technical Reports Server (NTRS)
Melott, Adrian L.; Shandarin, Sergei; Weinberg, David H.
1993-01-01
We quantitatively compare a particle implementation of the adhesion approximation to fully non-linear, numerical 'N-body' simulations. Our primary tool, cross-correlation of N-body simulations with the adhesion approximation, indicates good agreement, better than that found by the same test performed with the Zel-dovich approximation (hereafter ZA). However, the cross-correlation is not as good as that of the truncated Zel-dovich approximation (TZA), obtained by applying the Zel'dovich approximation after smoothing the initial density field with a Gaussian filter. We confirm that the adhesion approximation produces an excessively filamentary distribution. Relative to the N-body results, we also find that: (a) the power spectrum obtained from the adhesion approximation is more accurate than that from ZA or TZA, (b) the error in the phase angle of Fourier components is worse than that from TZA, and (c) the mass distribution function is more accurate than that from ZA or TZA. It appears that adhesion performs well statistically, but that TZA is more accurate dynamically, in the sense of moving mass to the right place.
Ellipsoidal-mirror reflectometer accurately measures infrared reflectance of materials
NASA Technical Reports Server (NTRS)
Dunn, S. T.; Richmond, J. C.
1967-01-01
Reflectometer accurately measures the reflectance of specimens in the infrared beyond 2.5 microns and under geometric conditions approximating normal irradiation and hemispherical viewing. It includes an ellipsoidal mirror, a specially coated averaging sphere associated with a detector for minimizing spatial and angular sensitivity, and an incident flux chopper.
NASA Technical Reports Server (NTRS)
Cheatwood, F. Mcneil; Dejarnette, Fred R.
1991-01-01
An approximate axisymmetric method was developed which can reliably calculate fully viscous hypersonic flows over blunt nosed bodies. By substituting Maslen's second order pressure expression for the normal momentum equation, a simplified form of the viscous shock layer (VSL) equations is obtained. This approach can solve both the subsonic and supersonic regions of the shock layer without a starting solution for the shock shape. The approach is applicable to perfect gas, equilibrium, and nonequilibrium flowfields. Since the method is fully viscous, the problems associated with a boundary layer solution with an inviscid layer solution are avoided. This procedure is significantly faster than the parabolized Navier-Stokes (PNS) or VSL solvers and would be useful in a preliminary design environment. Problems associated with a previously developed approximate VSL technique are addressed before extending the method to nonequilibrium calculations. Perfect gas (laminar and turbulent), equilibrium, and nonequilibrium solutions were generated for airflows over several analytic body shapes. Surface heat transfer, skin friction, and pressure predictions are comparable to VSL results. In addition, computed heating rates are in good agreement with experimental data. The present technique generates its own shock shape as part of its solution, and therefore could be used to provide more accurate initial shock shapes for higher order procedures which require starting solutions.
Approximating Functions with Exponential Functions
ERIC Educational Resources Information Center
Gordon, Sheldon P.
2005-01-01
The possibility of approximating a function with a linear combination of exponential functions of the form e[superscript x], e[superscript 2x], ... is considered as a parallel development to the notion of Taylor polynomials which approximate a function with a linear combination of power function terms. The sinusoidal functions sin "x" and cos "x"…
NASA Astrophysics Data System (ADS)
Lau, Chun Sing
This thesis studies two types of problems in financial derivatives pricing. The first type is the free boundary problem, which can be formulated as a partial differential equation (PDE) subject to a set of free boundary condition. Although the functional form of the free boundary condition is given explicitly, the location of the free boundary is unknown and can only be determined implicitly by imposing continuity conditions on the solution. Two specific problems are studied in details, namely the valuation of fixed-rate mortgages and CEV American options. The second type is the multi-dimensional problem, which involves multiple correlated stochastic variables and their governing PDE. One typical problem we focus on is the valuation of basket-spread options, whose underlying asset prices are driven by correlated geometric Brownian motions (GBMs). Analytic approximate solutions are derived for each of these three problems. For each of the two free boundary problems, we propose a parametric moving boundary to approximate the unknown free boundary, so that the original problem transforms into a moving boundary problem which can be solved analytically. The governing parameter of the moving boundary is determined by imposing the first derivative continuity condition on the solution. The analytic form of the solution allows the price and the hedging parameters to be computed very efficiently. When compared against the benchmark finite-difference method, the computational time is significantly reduced without compromising the accuracy. The multi-stage scheme further allows the approximate results to systematically converge to the benchmark results as one recasts the moving boundary into a piecewise smooth continuous function. For the multi-dimensional problem, we generalize the Kirk (1995) approximate two-asset spread option formula to the case of multi-asset basket-spread option. Since the final formula is in closed form, all the hedging parameters can also be derived in
Approximate circuits for increased reliability
Hamlet, Jason R.; Mayo, Jackson R.
2015-12-22
Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.
Approximate circuits for increased reliability
Hamlet, Jason R.; Mayo, Jackson R.
2015-08-18
Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.
Perturbation approximation for orbits in axially symmetric funnels
NASA Astrophysics Data System (ADS)
Nauenberg, Michael
2014-11-01
A perturbation method that can be traced back to Isaac Newton is applied to obtain approximate analytic solutions for objects sliding in axially symmetric funnels in near circular orbits. Some experimental observations are presented for balls rolling in inverted cones with different opening angles, and in a funnel with a hyperbolic surface that approximately simulates the gravitational force.
On approximating hereditary dynamics by systems of ordinary differential equations
NASA Technical Reports Server (NTRS)
Cliff, E. M.; Burns, J. A.
1978-01-01
The paper deals with methods of obtaining approximate solutions to linear retarded functional differential equations (hereditary systems). The basic notion is to project the infinite dimensional space of initial functions for the hereditary system onto a finite dimensional subspace. Within this framework, two particular schemes are discussed. The first uses well-known piecewise constant approximations, while the second is a new method based on piecewise linear approximating functions. Numerical results are given.
NEW APPROACHES: Analysis, graphs, approximations: a toolbox for solving problems
NASA Astrophysics Data System (ADS)
Newburgh, Ronald
1997-11-01
A simple kinematic problem is solved by using three different techniques - analysis, graphs and approximations. Using three different techniques is pedagogically sound for it leads the student to the realization that the physics of a problem rather than the solution technique is the more important for understanding. The approximation technique is a modification of the Newton - Raphson method but is considerably simpler, avoiding calculation of derivatives. It also offers an opportunity to introduce approximation techniques at the very beginning of physics study.
A piecewise linear approximation scheme for hereditary optimal control problems
NASA Technical Reports Server (NTRS)
Cliff, E. M.; Burns, J. A.
1977-01-01
An approximation scheme based on 'piecewise linear' approximations of L2 spaces is employed to formulate a numerical method for solving quadratic optimal control problems governed by linear retarded functional differential equations. This piecewise linear method is an extension of the so called averaging technique. It is shown that the Riccati equation for the linear approximation is solved by simple transformation of the averaging solution. Thus, the computational requirements are essentially the same. Numerical results are given.
Accurate Analysis of Array References
1992-09-22
This thesis addresses the problem of data dependence analysis, the base step in detecting loop level parallelism in scientific programs. Traditional...data dependence analysis research has concentrated on the simpler problem of affine memory disambiguation. Many algorithms have been developed that...can devise an experiment to test the effectiveness of affine memory disambiguation at approximating the full dependence problem. We discover that the
Condensed phase electron transfer beyond the Condon approximation
NASA Astrophysics Data System (ADS)
Mavros, Michael G.; Hait, Diptarka; Van Voorhis, Troy
2016-12-01
Condensed phase electron transfer problems are often simplified by making the Condon approximation: the approximation that the coupling connecting two charge-transfer diabatic states is a constant. Unfortunately, the Condon approximation does not predict the existence of conical intersections, which are ubiquitous in both gas-phase and condensed-phase photochemical dynamics. In this paper, we develop a formalism to treat condensed-phase dynamics beyond the Condon approximation. We show that even for an extremely simple test system, hexaaquairon(ii)/hexaaquairon(iii) self-exchange in water, the electronic coupling is expected to fluctuate rapidly and non-Condon effects must be considered to obtain quantitatively accurate ultrafast nonequilibrium dynamics. As diabatic couplings are expected to fluctuate substantially in many condensed-phase electron transfer systems, non-Condon effects may be essential to quantitatively capture accurate short-time dynamics.
Adaptive Discontinuous Galerkin Approximation to Richards' Equation
NASA Astrophysics Data System (ADS)
Li, H.; Farthing, M. W.; Miller, C. T.
2006-12-01
Due to the occurrence of large gradients in fluid pressure as a function of space and time resulting from nonlinearities in closure relations, numerical solutions to Richards' equations are notoriously difficult for certain media properties and auxiliary conditions that occur routinely in describing physical systems of interest. These difficulties have motivated a substantial amount of work aimed at improving numerical approximations to this physically important and mathematically rich model. In this work, we build upon recent advances in temporal and spatial discretization methods by developing spatially and temporally adaptive solution approaches based upon the local discontinuous Galerkin method in space and a higher order backward difference method in time. Spatial step-size adaption, h adaption, approaches are evaluated and a so-called hp-adaption strategy is considered as well, which adjusts both the step size and the order of the approximation. Solution algorithms are advanced and performance is evaluated. The spatially and temporally adaptive approaches are shown to be robust and offer significant increases in computational efficiency compared to similar state-of-the-art methods that adapt in time alone. In addition, we extend the proposed methods to two dimensions and provide preliminary numerical results.
NASA Astrophysics Data System (ADS)
Kong, Dali; Zhang, Keke; Schubert, Gerald
2015-12-01
In an important paper, Roberts (1963b) studied the hydrostatic equilibrium of an isolated, self-gravitating, rapidly rotating polytropic gaseous body based on a controversial assumption/approximation that all (outer and internal) equidensity surfaces are in the shape of oblate spheroids whose eccentricities are a function of the equatorial radius and whose axes of symmetry are parallel to the rotation axis. We compute the three-dimensional, finite-element, fully self-consistent, continuous solution for a rapidly rotating polytropic gaseous body with Jupiter-like parameters without making any prior assumptions about its outer shape and internal structure. Upon partially relaxing the Roberts' approximation by assuming that only the outer equidensity surface is in the shape of an oblate spheroid, we also compute a finite-element solution with the same parameters without making any prior assumptions about its internal structure. It is found that all equidensity surfaces of the fully self-consistent solution differ only slightly from the oblate spheroidal shape. It is also found that the characteristic difference between the fully self-consistent solution and the outer-spheroidal-shape solution is insignificantly small. Our results suggest that the Roberts' assumption of spheroidal equidensity surfaces represents a reasonably accurate approximation for rotating polytropic gaseous bodies with Jupiter-like parameters. The numerical accuracy of our finite-element solution is checked by an exact analytic solution based on the Green's function using the spheroidal wave function. The three different solutions in non-spherical geometries - the fully self-consistent numerical solution, the numerical solution with the outer spheroidal shape and the exact analytical solution - can also serve as a useful benchmark for other solutions based on different numerical methods.
Obtaining accurate translations from expressed sequence tags.
Wasmuth, James; Blaxter, Mark
2009-01-01
The genomes of an increasing number of species are being investigated through the generation of expressed sequence tags (ESTs). However, ESTs are prone to sequencing errors and typically define incomplete transcripts, making downstream annotation difficult. Annotation would be greatly improved with robust polypeptide translations. Many current solutions for EST translation require a large number of full-length gene sequences for training purposes, a resource that is not available for the majority of EST projects. As part of our ongoing EST programs investigating these "neglected" genomes, we have developed a polypeptide prediction pipeline, prot4EST. It incorporates freely available software to produce final translations that are more accurate than those derived from any single method. We describe how this integrated approach goes a long way to overcoming the deficit in training data.
Approximating subtree distances between phylogenies.
Bonet, Maria Luisa; St John, Katherine; Mahindru, Ruchi; Amenta, Nina
2006-10-01
We give a 5-approximation algorithm to the rooted Subtree-Prune-and-Regraft (rSPR) distance between two phylogenies, which was recently shown to be NP-complete. This paper presents the first approximation result for this important tree distance. The algorithm follows a standard format for tree distances. The novel ideas are in the analysis. In the analysis, the cost of the algorithm uses a "cascading" scheme that accounts for possible wrong moves. This accounting is missing from previous analysis of tree distance approximation algorithms. Further, we show how all algorithms of this type can be implemented in linear time and give experimental results.
Discontinuous Galerkin method based on non-polynomial approximation spaces
Yuan Ling . E-mail: lyuan@dam.brown.edu; Shu Chiwang . E-mail: shu@dam.brown.edu
2006-10-10
In this paper, we develop discontinuous Galerkin (DG) methods based on non-polynomial approximation spaces for numerically solving time dependent hyperbolic and parabolic and steady state hyperbolic and elliptic partial differential equations (PDEs). The algorithm is based on approximation spaces consisting of non-polynomial elementary functions such as exponential functions, trigonometric functions, etc., with the objective of obtaining better approximations for specific types of PDEs and initial and boundary conditions. It is shown that L {sup 2} stability and error estimates can be obtained when the approximation space is suitably selected. It is also shown with numerical examples that a careful selection of the approximation space to fit individual PDE and initial and boundary conditions often provides more accurate results than the DG methods based on the polynomial approximation spaces of the same order of accuracy.
The measurement of psychological literacy: a first approximation
Roberts, Lynne D.; Heritage, Brody; Gasson, Natalie
2015-01-01
Psychological literacy, the ability to apply psychological knowledge to personal, family, occupational, community and societal challenges, is promoted as the primary outcome of an undergraduate education in psychology. As the concept of psychological literacy becomes increasingly adopted as the core business of undergraduate psychology training courses world-wide, there is urgent need for the construct to be accurately measured so that student and institutional level progress can be assessed and monitored. Key to the measurement of psychological literacy is determining the underlying factor-structure of psychological literacy. In this paper we provide a first approximation of the measurement of psychological literacy by identifying and evaluating self-report measures for psychological literacy. Multi-item and single-item self-report measures of each of the proposed nine dimensions of psychological literacy were completed by two samples (N = 218 and N = 381) of undergraduate psychology students at an Australian university. Single and multi-item measures of each dimension were weakly to moderately correlated. Exploratory and confirmatory factor analyses of multi-item measures indicated a higher order three factor solution best represented the construct of psychological literacy. The three factors were reflective processes, generic graduate attributes, and psychology as a helping profession. For the measurement of psychological literacy to progress there is a need to further develop self-report measures and to identify/develop and evaluate objective measures of psychological literacy. Further approximations of the measurement of psychological literacy remain an imperative, given the construct's ties to measuring institutional efficacy in teaching psychology to an undergraduate audience. PMID:25741300
NASA Astrophysics Data System (ADS)
Allphin, Devin
Computational fluid dynamics (CFD) solution approximations for complex fluid flow problems have become a common and powerful engineering analysis technique. These tools, though qualitatively useful, remain limited in practice by their underlying inverse relationship between simulation accuracy and overall computational expense. While a great volume of research has focused on remedying these issues inherent to CFD, one traditionally overlooked area of resource reduction for engineering analysis concerns the basic definition and determination of functional relationships for the studied fluid flow variables. This artificial relationship-building technique, called meta-modeling or surrogate/offline approximation, uses design of experiments (DOE) theory to efficiently approximate non-physical coupling between the variables of interest in a fluid flow analysis problem. By mathematically approximating these variables, DOE methods can effectively reduce the required quantity of CFD simulations, freeing computational resources for other analytical focuses. An idealized interpretation of a fluid flow problem can also be employed to create suitably accurate approximations of fluid flow variables for the purposes of engineering analysis. When used in parallel with a meta-modeling approximation, a closed-form approximation can provide useful feedback concerning proper construction, suitability, or even necessity of an offline approximation tool. It also provides a short-circuit pathway for further reducing the overall computational demands of a fluid flow analysis, again freeing resources for otherwise unsuitable resource expenditures. To validate these inferences, a design optimization problem was presented requiring the inexpensive estimation of aerodynamic forces applied to a valve operating on a simulated piston-cylinder heat engine. The determination of these forces was to be found using parallel surrogate and exact approximation methods, thus evidencing the comparative
Approximate model for laser ablation of carbon
NASA Astrophysics Data System (ADS)
Shusser, Michael
2010-08-01
The paper presents an approximate kinetic theory model of ablation of carbon by a nanosecond laser pulse. The model approximates the process as sublimation and combines conduction heat transfer in the target with the gas dynamics of the ablated plume which are coupled through the boundary conditions at the interface. The ablated mass flux and the temperature of the ablating material are obtained from the assumption that the ablation rate is restricted by the kinetic theory limitation on the maximum mass flux that can be attained in a phase-change process. To account for non-uniform distribution of the laser intensity while keeping the calculation simple the quasi-one-dimensional approximation is used in both gas and solid phases. The results are compared with the predictions of the exact axisymmetric model that uses the conservation relations at the interface derived from the momentum solution of the Boltzmann equation for arbitrary strong evaporation. It is seen that the simpler approximate model provides good accuracy.
Alternative approximation concepts for space frame synthesis
NASA Technical Reports Server (NTRS)
Lust, R. V.; Schmit, L. A.
1985-01-01
A structural synthesis methodology for the minimum mass design of 3-dimensionall frame-truss structures under multiple static loading conditions and subject to limits on displacements, rotations, stresses, local buckling, and element cross-sectional dimensions is presented. A variety of approximation concept options are employed to yield near optimum designs after no more than 10 structural analyses. Available options include: (A) formulation of the nonlinear mathematcal programming problem in either reciprocal section property (RSP) or cross-sectional dimension (CSD) space; (B) two alternative approximate problem structures in each design space; and (C) three distinct assumptions about element end-force variations. Fixed element, design element linking, and temporary constraint deletion features are also included. The solution of each approximate problem, in either its primal or dual form, is obtained using CONMIN, a feasible directions program. The frame-truss synthesis methodology is implemented in the COMPASS computer program and is used to solve a variety of problems. These problems were chosen so that, in addition to exercising the various approximation concepts options, the results could be compared with previously published work.
Approximation algorithms for planning and control
NASA Technical Reports Server (NTRS)
Boddy, Mark; Dean, Thomas
1989-01-01
A control system operating in a complex environment will encounter a variety of different situations, with varying amounts of time available to respond to critical events. Ideally, such a control system will do the best possible with the time available. In other words, its responses should approximate those that would result from having unlimited time for computation, where the degree of the approximation depends on the amount of time it actually has. There exist approximation algorithms for a wide variety of problems. Unfortunately, the solution to any reasonably complex control problem will require solving several computationally intensive problems. Algorithms for successive approximation are a subclass of the class of anytime algorithms, algorithms that return answers for any amount of computation time, where the answers improve as more time is allotted. An architecture is described for allocating computation time to a set of anytime algorithms, based on expectations regarding the value of the answers they return. The architecture described is quite general, producing optimal schedules for a set of algorithms under widely varying conditions.
Local discontinuous Galerkin approximations to Richards’ equation
NASA Astrophysics Data System (ADS)
Li, H.; Farthing, M. W.; Dawson, C. N.; Miller, C. T.
2007-03-01
We consider the numerical approximation to Richards' equation because of its hydrological significance and intrinsic merit as a nonlinear parabolic model that admits sharp fronts in space and time that pose a special challenge to conventional numerical methods. We combine a robust and established variable order, variable step-size backward difference method for time integration with an evolving spatial discretization approach based upon the local discontinuous Galerkin (LDG) method. We formulate the approximation using a method of lines approach to uncouple the time integration from the spatial discretization. The spatial discretization is formulated as a set of four differential algebraic equations, which includes a mass conservation constraint. We demonstrate how this system of equations can be reduced to the solution of a single coupled unknown in space and time and a series of local constraint equations. We examine a variety of approximations at discontinuous element boundaries, permeability approximations, and numerical quadrature schemes. We demonstrate an optimal rate of convergence for smooth problems, and compare accuracy and efficiency for a wide variety of approaches applied to a set of common test problems. We obtain robust and efficient results that improve upon existing methods, and we recommend a future path that should yield significant additional improvements.
NASA Technical Reports Server (NTRS)
Ganapol, Barry D.; Townsend, Lawrence W.; Wilson, John W.
1989-01-01
Nontrivial benchmark solutions are developed for the galactic ion transport (GIT) equations in the straight-ahead approximation. These equations are used to predict potential radiation hazards in the upper atmosphere and in space. Two levels of difficulty are considered: (1) energy independent, and (2) spatially independent. The analysis emphasizes analytical methods never before applied to the GIT equations. Most of the representations derived have been numerically implemented and compared to more approximate calculations. Accurate ion fluxes are obtained (3 to 5 digits) for nontrivial sources. For monoenergetic beams, both accurate doses and fluxes are found. The benchmarks presented are useful in assessing the accuracy of transport algorithms designed to accommodate more complex radiation protection problems. In addition, these solutions can provide fast and accurate assessments of relatively simple shield configurations.
Flow past a porous approximate spherical shell
NASA Astrophysics Data System (ADS)
Srinivasacharya, D.
2007-07-01
In this paper, the creeping flow of an incompressible viscous liquid past a porous approximate spherical shell is considered. The flow in the free fluid region outside the shell and in the cavity region of the shell is governed by the Navier Stokes equation. The flow within the porous annulus region of the shell is governed by Darcy’s Law. The boundary conditions used at the interface are continuity of the normal velocity, continuity of the pressure and Beavers and Joseph slip condition. An exact solution for the problem is obtained. An expression for the drag on the porous approximate spherical shell is obtained. The drag experienced by the shell is evaluated numerically for several values of the parameters governing the flow.
Zillich, Robert E.
2015-11-15
We construct an accurate imaginary time propagator for path integral Monte Carlo simulations for heterogeneous systems consisting of a mixture of atoms and molecules. We combine the pair density approximation, which is highly accurate but feasible only for the isotropic interactions between atoms, with the Takahashi–Imada approximation for general interactions. We present finite temperature simulations results for energy and structure of molecules–helium clusters X{sup 4}He{sub 20} (X=HCCH and LiH) which show a marked improvement over the Trotter approximation which has a 2nd-order time step bias. We show that the 4th-order corrections of the Takahashi–Imada approximation can also be applied perturbatively to a 2nd-order simulation.
Numerical solution of a diffusion problem by exponentially fitted finite difference methods.
D'Ambrosio, Raffaele; Paternoster, Beatrice
2014-01-01
This paper is focused on the accurate and efficient solution of partial differential differential equations modelling a diffusion problem by means of exponentially fitted finite difference numerical methods. After constructing and analysing special purpose finite differences for the approximation of second order partial derivatives, we employed them in the numerical solution of a diffusion equation with mixed boundary conditions. Numerical experiments reveal that a special purpose integration, both in space and in time, is more accurate and efficient than that gained by employing a general purpose solver.
Exponential approximations in optimal design
NASA Technical Reports Server (NTRS)
Belegundu, A. D.; Rajan, S. D.; Rajgopal, J.
1990-01-01
One-point and two-point exponential functions have been developed and proved to be very effective approximations of structural response. The exponential has been compared to the linear, reciprocal and quadratic fit methods. Four test problems in structural analysis have been selected. The use of such approximations is attractive in structural optimization to reduce the numbers of exact analyses which involve computationally expensive finite element analysis.
NASA Astrophysics Data System (ADS)
Hinds, Arianne T.
2011-09-01
Spatial transformations whose kernels employ sinusoidal functions for the decorrelation of signals remain as fundamental components of image and video coding systems. Practical implementations are designed in fixed precision for which the most challenging task is to approximate these constants with values that are both efficient in terms of complexity and accurate with respect to their mathematical definitions. Scaled architectures, for example, as used in the implementations of the order-8 Discrete Cosine Transform and its corresponding inverse both specified in ISO/IEC 23002-2 (MPEG C Pt. 2), can be utilized to mitigate the complexity of these approximations. That is, the implementation of the transform can be designed such that it is completed in two stages: 1) the main transform matrix in which the sinusoidal constants are roughly approximated, and 2) a separate scaling stage to further refine the approximations. This paper describes a methodology termed the Common Factor Method, for finding fixed-point approximations of such irrational values suitable for use in scaled architectures. The order-16 Discrete Cosine Transform provides a framework in which to demonstrate the methodology, but the methodology itself can be employed to design fixed-point implementations of other linear transformations.
Approximate Solvability of Forward-Backward Stochastic Differential Equations
Ma, J. Yong, J.
2002-07-01
The solvability of forward-backward stochastic differential equations (FBSDEs for short) has been studied extensively in recent years. To guarantee the existence and uniqueness of adapted solutions, many different conditions, some quite restrictive, have been imposed. In this paper we propose a new notion: the approximate solvability of FBSDEs, based on the method of optimal control introduced in our primary work [15]. The approximate solvability of a class of FBSDEs is shown under mild conditions; and a general scheme for constructing approximate adapted solutions is proposed.
Brantley, P S
2006-08-08
The double spherical harmonics angular approximation in the lowest order, i.e. double P{sub 0} (DP{sub 0}), is developed for the solution of time-dependent non-equilibrium grey radiative transfer problems in planar geometry. Although the DP{sub 0} diffusion approximation is expected to be less accurate than the P{sub 1} diffusion approximation at and near thermodynamic equilibrium, the DP{sub 0} angular approximation can more accurately capture the complicated angular dependence near a non-equilibrium radiation wave front. In addition, the DP{sub 0} approximation should be more accurate in non-equilibrium optically thin regions where the positive and negative angular domains are largely decoupled. We develop an adaptive angular technique that locally uses either the DP{sub 0} or P{sub 1} flux-limited diffusion approximation depending on the degree to which the radiation and material fields are in thermodynamic equilibrium. Numerical results are presented for two test problems due to Su and Olson and to Ganapol and Pomraning for which semi-analytic transport solutions exist. These numerical results demonstrate that the adaptive P{sub 1}-DP{sub 0} diffusion approximation can yield improvements in accuracy over the standard P{sub 1} diffusion approximation, both without and with flux-limiting, for non-equilibrium grey radiative transfer.
Brantley, P S
2005-12-13
The double spherical harmonics angular approximation in the lowest order, i.e. double P{sub 0} (DP{sub 0}), is developed for the solution of time-dependent non-equilibrium grey radiative transfer problems in planar geometry. Although the DP{sub 0} diffusion approximation is expected to be less accurate than the P{sub 1} diffusion approximation at and near thermodynamic equilibrium, the DP{sub 0} angular approximation can more accurately capture the complicated angular dependence near a non-equilibrium radiation wave front. In addition, the DP{sub 0} approximation should be more accurate in non-equilibrium optically thin regions where the positive and negative angular domains are largely decoupled. We develop an adaptive angular technique that locally uses either the DP{sub 0} or P{sub 1} flux-limited diffusion approximation depending on the degree to which the radiation and material fields are in thermodynamic equilibrium. Numerical results are presented for two test problems due to Su and Olson and to Ganapol and Pomraning for which semi-analytic transport solutions exist. These numerical results demonstrate that the adaptive P{sub 1}-DP{sub 0} diffusion approximation can yield improvements in accuracy over the standard P{sub 1} diffusion approximation, both without and with flux-limiting, for non-equilibrium grey radiative transfer.
On numerically accurate finite element
NASA Technical Reports Server (NTRS)
Nagtegaal, J. C.; Parks, D. M.; Rice, J. R.
1974-01-01
A general criterion for testing a mesh with topologically similar repeat units is given, and the analysis shows that only a few conventional element types and arrangements are, or can be made suitable for computations in the fully plastic range. Further, a new variational principle, which can easily and simply be incorporated into an existing finite element program, is presented. This allows accurate computations to be made even for element designs that would not normally be suitable. Numerical results are given for three plane strain problems, namely pure bending of a beam, a thick-walled tube under pressure, and a deep double edge cracked tensile specimen. The effects of various element designs and of the new variational procedure are illustrated. Elastic-plastic computation at finite strain are discussed.
On the loop approximation in nucleon QCD sum rules
Drukarev, E. G. Ryskin, M. G.; Sadovnikova, V. A.
2015-10-15
There was a general belief that the nucleon QCD sum rules which include only the quark loops and thus contain only the condensates of dimension d = 3 and d = 4 have only a trivial solution. We demonstrate that there is also a nontrivial solution. We show that it can be treated as the lowest order approximation to the solution which includes the higher terms of the Operator Product Expansion. Inclusion of the radiative corrections improves the convergence of the series.
Polynomial compensation, inversion, and approximation of discrete time linear systems
NASA Technical Reports Server (NTRS)
Baram, Yoram
1987-01-01
The least-squares transformation of a discrete-time multivariable linear system into a desired one by convolving the first with a polynomial system yields optimal polynomial solutions to the problems of system compensation, inversion, and approximation. The polynomial coefficients are obtained from the solution to a so-called normal linear matrix equation, whose coefficients are shown to be the weighting patterns of certain linear systems. These, in turn, can be used in the recursive solution of the normal equation.
Solving Math Problems Approximately: A Developmental Perspective
Ganor-Stern, Dana
2016-01-01
Although solving arithmetic problems approximately is an important skill in everyday life, little is known about the development of this skill. Past research has shown that when children are asked to solve multi-digit multiplication problems approximately, they provide estimates that are often very far from the exact answer. This is unfortunate as computation estimation is needed in many circumstances in daily life. The present study examined 4th graders, 6th graders and adults’ ability to estimate the results of arithmetic problems relative to a reference number. A developmental pattern was observed in accuracy, speed and strategy use. With age there was a general increase in speed, and an increase in accuracy mainly for trials in which the reference number was close to the exact answer. The children tended to use the sense of magnitude strategy, which does not involve any calculation but relies mainly on an intuitive coarse sense of magnitude, while the adults used the approximated calculation strategy which involves rounding and multiplication procedures, and relies to a greater extent on calculation skills and working memory resources. Importantly, the children were less accurate than the adults, but were well above chance level. In all age groups performance was enhanced when the reference number was smaller (vs. larger) than the exact answer and when it was far (vs. close) from it, suggesting the involvement of an approximate number system. The results suggest the existence of an intuitive sense of magnitude for the results of arithmetic problems that might help children and even adults with difficulties in math. The present findings are discussed in the context of past research reporting poor estimation skills among children, and the conditions that might allow using children estimation skills in an effective manner. PMID:27171224
Minimax rational approximation of the Fermi-Dirac distribution
Moussa, Jonathan E.
2016-10-27
Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ϵ–1)) poles to achieve an error tolerance ϵ at temperature β–1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δocc, the occupied energy interval. Furthermore, this is particularly beneficial when Δ >> Δocc, such as in electronic structure calculations that use a large basis set.
Minimax rational approximation of the Fermi-Dirac distribution
Moussa, Jonathan E.
2016-10-27
Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ϵ^{–1})) poles to achieve an error tolerance ϵ at temperature β^{–1} over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δ_{occ}, the occupied energy interval. Furthermore, this is particularly beneficial when Δ >> Δ_{occ}, such as in electronic structure calculations that use a large basis set.
Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions.
Fogolari, Federico; Dongmo Foumthuim, Cedrix Jurgal; Fortuna, Sara; Soler, Miguel Angel; Corazza, Alessandra; Esposito, Gennaro
2016-01-12
The estimation of rotational and translational entropies in the context of ligand binding has been the subject of long-time investigations. The high dimensionality (six) of the problem and the limited amount of sampling often prevent the required resolution to provide accurate estimates by the histogram method. Recently, the nearest-neighbor distance method has been applied to the problem, but the solutions provided either address rotation and translation separately, therefore lacking correlations, or use a heuristic approach. Here we address rotational-translational entropy estimation in the context of nearest-neighbor-based entropy estimation, solve the problem numerically, and provide an exact and an approximate method to estimate the full rotational-translational entropy.
NASA Astrophysics Data System (ADS)
Kilcrease, D. P.; Brookes, S.
2013-12-01
The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. A simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert-Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. We also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.
Kilcrease, D. P.; Brookes, S.
2013-08-19
The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less
Finite difference approximation of hedging quantities in the Heston model
NASA Astrophysics Data System (ADS)
in't Hout, Karel
2012-09-01
This note concerns the hedging quantities Delta and Gamma in the Heston model for European-style financial options. A modification of the discretization technique from In 't Hout & Foulon (2010) is proposed, which enables a fast and accurate approximation of these important quantities. Numerical experiments are given that illustrate the performance.
Approximate and exact numerical integration of the gas dynamic equations
NASA Technical Reports Server (NTRS)
Lewis, T. S.; Sirovich, L.
1979-01-01
A highly accurate approximation and a rapidly convergent numerical procedure are developed for two dimensional steady supersonic flow over an airfoil. Examples are given for a symmetric airfoil over a range of Mach numbers. Several interesting features are found in the calculation of the tail shock and the flow behind the airfoil.
Accurate Cross Sections for Microanalysis
Rez, Peter
2002-01-01
To calculate the intensity of x-ray emission in electron beam microanalysis requires a knowledge of the energy distribution of the electrons in the solid, the energy variation of the ionization cross section of the relevant subshell, the fraction of ionizations events producing x rays of interest and the absorption coefficient of the x rays on the path to the detector. The theoretical predictions and experimental data available for ionization cross sections are limited mainly to K shells of a few elements. Results of systematic plane wave Born approximation calculations with exchange for K, L, and M shell ionization cross sections over the range of electron energies used in microanalysis are presented. Comparisons are made with experimental measurement for selected K shells and it is shown that the plane wave theory is not appropriate for overvoltages less than 2.5 V. PMID:27446747
Rational approximations for tomographic reconstructions
NASA Astrophysics Data System (ADS)
Reynolds, Matthew; Beylkin, Gregory; Monzón, Lucas
2013-06-01
We use optimal rational approximations of projection data collected in x-ray tomography to improve image resolution. Under the assumption that the object of interest is described by functions with jump discontinuities, for each projection we construct its rational approximation with a small (near optimal) number of terms for a given accuracy threshold. This allows us to augment the measured data, i.e., double the number of available samples in each projection or, equivalently, extend (double) the domain of their Fourier transform. We also develop a new, fast, polar coordinate Fourier domain algorithm which uses our nonlinear approximation of projection data in a natural way. Using augmented projections of the Shepp-Logan phantom, we provide a comparison between the new algorithm and the standard filtered back-projection algorithm. We demonstrate that the reconstructed image has improved resolution without additional artifacts near sharp transitions in the image.
Gadgets, approximation, and linear programming
Trevisan, L.; Sudan, M.; Sorkin, G.B.; Williamson, D.P.
1996-12-31
We present a linear-programming based method for finding {open_quotes}gadgets{close_quotes}, i.e., combinatorial structures reducing constraints of one optimization problems to constraints of another. A key step in this method is a simple observation which limits the search space to a finite one. Using this new method we present a number of new, computer-constructed gadgets for several different reductions. This method also answers a question posed by on how to prove the optimality of gadgets-we show how LP duality gives such proofs. The new gadgets improve hardness results for MAX CUT and MAX DICUT, showing that approximating these problems to within factors of 60/61 and 44/45 respectively is N P-hard. We also use the gadgets to obtain an improved approximation algorithm for MAX 3SAT which guarantees an approximation ratio of .801. This improves upon the previous best bound of .7704.
Fast Approximate Quadratic Programming for Graph Matching
Vogelstein, Joshua T.; Conroy, John M.; Lyzinski, Vince; Podrazik, Louis J.; Kratzer, Steven G.; Harley, Eric T.; Fishkind, Donniell E.; Vogelstein, R. Jacob; Priebe, Carey E.
2015-01-01
Quadratic assignment problems arise in a wide variety of domains, spanning operations research, graph theory, computer vision, and neuroscience, to name a few. The graph matching problem is a special case of the quadratic assignment problem, and graph matching is increasingly important as graph-valued data is becoming more prominent. With the aim of efficiently and accurately matching the large graphs common in big data, we present our graph matching algorithm, the Fast Approximate Quadratic assignment algorithm. We empirically demonstrate that our algorithm is faster and achieves a lower objective value on over 80% of the QAPLIB benchmark library, compared with the previous state-of-the-art. Applying our algorithm to our motivating example, matching C. elegans connectomes (brain-graphs), we find that it efficiently achieves performance. PMID:25886624
Fast approximate quadratic programming for graph matching.
Vogelstein, Joshua T; Conroy, John M; Lyzinski, Vince; Podrazik, Louis J; Kratzer, Steven G; Harley, Eric T; Fishkind, Donniell E; Vogelstein, R Jacob; Priebe, Carey E
2015-01-01
Quadratic assignment problems arise in a wide variety of domains, spanning operations research, graph theory, computer vision, and neuroscience, to name a few. The graph matching problem is a special case of the quadratic assignment problem, and graph matching is increasingly important as graph-valued data is becoming more prominent. With the aim of efficiently and accurately matching the large graphs common in big data, we present our graph matching algorithm, the Fast Approximate Quadratic assignment algorithm. We empirically demonstrate that our algorithm is faster and achieves a lower objective value on over 80% of the QAPLIB benchmark library, compared with the previous state-of-the-art. Applying our algorithm to our motivating example, matching C. elegans connectomes (brain-graphs), we find that it efficiently achieves performance.
Capacity of the circular plate condenser: analytical solutions for large gaps between the plates
NASA Astrophysics Data System (ADS)
Rao, T. V.
2005-11-01
A solution of Love's integral equation (Love E R 1949 Q. J. Mech. Appl. Math. 2 428), which forms the basis for the analysis of the electrostatic field due to two equal circular co-axial parallel conducting plates, is considered for the case when the ratio, τ, of distance of separation to radius of the plates is greater than 2. The kernel of the integral equation is expanded into an infinite series in odd powers of 1/τ and an approximate kernel accurate to {\\cal O}(\\tau^{-(2N+1)}) is deduced therefrom by terminating the series after an arbitrary but finite number of terms, N. The approximate kernel is rearranged into a degenerate form and the integral equation with this kernel is reduced to a system of N linear equations. An explicit analytical solution is obtained for N = 4 and the resulting analytical expression for the capacity of the circular plate condenser is shown to be accurate to {\\cal O}(\\tau^{-9}) . Analytical expressions of lower orders of accuracy with respect to 1/τ are deduced from the four-term (i.e., N = 4) solution and predictions (of capacity) from the expressions of different orders of accuracy (with respect to 1/τ) are compared with very accurate numerical solutions obtained by solving the linear system for large enough N. It is shown that the {\\cal O}(\\tau^{-9}) approximation predicts the capacity extremely well for any τ >= 2 and an {\\cal O}(\\tau^{-3}) approximation gives, for all practical purposes, results of adequate accuracy for τ >= 4. It is further shown that an approximate solution, applicable for the case of large distances of separation between the plates, due to Sneddon (Sneddon I N 1966 Mixed Boundary Value Problems in Potential Theory (Amsterdam: North-Holland) pp 230-46) is accurate to {\\cal O}(\\tau^{-6}) for τ >= 2.
Adaptive approximation models in optimization
Voronin, A.N.
1995-05-01
The paper proposes a method for optimization of functions of several variables that substantially reduces the number of objective function evaluations compared to traditional methods. The method is based on the property of iterative refinement of approximation models of the optimand function in approximation domains that contract to the extremum point. It does not require subjective specification of the starting point, step length, or other parameters of the search procedure. The method is designed for efficient optimization of unimodal functions of several (not more than 10-15) variables and can be applied to find the global extremum of polymodal functions and also for optimization of scalarized forms of vector objective functions.
Heat pipe transient response approximation.
Reid, R. S.
2001-01-01
A simple and concise routine that approximates the response of an alkali metal heat pipe to changes in evaporator heat transfer rate is described. This analytically based routine is compared with data from a cylindrical heat pipe with a crescent-annular wick that undergoes gradual (quasi-steady) transitions through the viscous and condenser boundary heat transfer limits. The sonic heat transfer limit can also be incorporated into this routine for heat pipes with more closely coupled condensers. The advantages and obvious limitations of this approach are discussed. For reference, a source code listing for the approximation appears at the end of this paper.
Second Approximation to Conical Flows
1950-12-01
Public Release WRIGHT AIR DEVELOPMENT CENTER AF-WP-(B)-O-29 JUL 53 100 NOTICES ’When Government drawings, specifications, or other data are used V...so that the X, the approximation always depends on the ( "/)th, etc. Here the second approximation, i.e., the terms in C and 62, are computed and...the scheme shown in Fig. 1, the isentropic equations of motion are (cV-X2) +~X~C 6 +- 4= -x- 1 It is assumed that + Ux !E . $O’/ + (8) Introducing Eqs
Accurate ab Initio Spin Densities.
Boguslawski, Katharina; Marti, Konrad H; Legeza, Ors; Reiher, Markus
2012-06-12
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740].
Recent advances in approximation concepts for optimum structural design
NASA Technical Reports Server (NTRS)
Barthelemy, Jean-Francois M.; Haftka, Raphael T.
1991-01-01
The basic approximation concepts used in structural optimization are reviewed. Some of the most recent developments in that area since the introduction of the concept in the mid-seventies are discussed. The paper distinguishes between local, medium-range, and global approximations; it covers functions approximations and problem approximations. It shows that, although the lack of comparative data established on reference test cases prevents an accurate assessment, there have been significant improvements. The largest number of developments have been in the areas of local function approximations and use of intermediate variable and response quantities. It also appears that some new methodologies are emerging which could greatly benefit from the introduction of new computer architecture.
Approximation methods for combined thermal/structural design
NASA Technical Reports Server (NTRS)
Haftka, R. T.; Shore, C. P.
1979-01-01
Two approximation concepts for combined thermal/structural design are evaluated. The first concept is an approximate thermal analysis based on the first derivatives of structural temperatures with respect to design variables. Two commonly used first-order Taylor series expansions are examined. The direct and reciprocal expansions are special members of a general family of approximations, and for some conditions other members of that family of approximations are more accurate. Several examples are used to compare the accuracy of the different expansions. The second approximation concept is the use of critical time points for combined thermal and stress analyses of structures with transient loading conditions. Significant time savings are realized by identifying critical time points and performing the stress analysis for those points only. The design of an insulated panel which is exposed to transient heating conditions is discussed.
Solution of Dirac equation in Reissner-Nordström de Sitter space
NASA Astrophysics Data System (ADS)
Lyu, Yan; Cui, Song
2009-02-01
The radial parts of the Dirac equation between the outer black hole horizon and the cosmological horizon are solved in Reissner-Nordström de Sitter (RNdS) space numerically. An accurate approximation, the polynomial approximation, is used to approximate the modified tortoise coordinate \\hat r_* , which leads to the inverse function r = r(\\hat r_* ) and the potential V(\\hat r_* ). The potential V(\\hat r_* ) is replaced by a collection of step functions in sequence. Then the solution of the wave equation as well as the reflection and transmission coefficients is computed by a quantum mechanical method.
Embedding impedance approximations in the analysis of SIS mixers
NASA Technical Reports Server (NTRS)
Kerr, A. R.; Pan, S.-K.; Withington, S.
1992-01-01
Future millimeter-wave radio astronomy instruments will use arrays of many SIS receivers, either as focal plane arrays on individual radio telescopes, or as individual receivers on the many antennas of radio interferometers. Such applications will require broadband integrated mixers without mechanical tuners. To produce such mixers, it will be necessary to improve present mixer design techniques, most of which use the three-frequency approximation to Tucker's quantum mixer theory. This paper examines the adequacy of three approximations to Tucker's theory: (1) the usual three-frequency approximation which assumes a sinusoidal LO voltage at the junction, and a short-circuit at all frequencies above the upper sideband; (2) a five-frequency approximation which allows two LO voltage harmonics and five small-signal sidebands; and (3) a quasi five-frequency approximation in which five small-signal sidebands are allowed, but the LO voltage is assumed sinusoidal. These are compared with a full harmonic-Newton solution of Tucker's equations, including eight LO harmonics and their corresponding sidebands, for realistic SIS mixer circuits. It is shown that the accuracy of the three approximations depends strongly on the value of omega R(sub N)C for the SIS junctions used. For large omega R(sub N)C, all three approximations approach the eight-harmonic solution. For omega R(sub N)C values in the range 0.5 to 10, the range of most practical interest, the quasi five-frequency approximation is a considerable improvement over the three-frequency approximation, and should be suitable for much design work. For the realistic SIS mixers considered here, the five-frequency approximation gives results very close to those of the eight-harmonic solution. Use of these approximations, where appropriate, considerably reduces the computational effort needed to analyze an SIS mixer, and allows the design and optimization of mixers using a personal computer.
NASA Technical Reports Server (NTRS)
Kory, Carol L.
1999-01-01
The phenomenal growth of commercial communications has created a great demand for traveling-wave tube (TWT) amplifiers. Although the helix slow-wave circuit remains the mainstay of the TWT industry because of its exceptionally wide bandwidth, until recently it has been impossible to accurately analyze a helical TWT using its exact dimensions because of the complexity of its geometrical structure. For the first time, an accurate three-dimensional helical model was developed that allows accurate prediction of TWT cold-test characteristics including operating frequency, interaction impedance, and attenuation. This computational model, which was developed at the NASA Lewis Research Center, allows TWT designers to obtain a more accurate value of interaction impedance than is possible using experimental methods. Obtaining helical slow-wave circuit interaction impedance is an important part of the design process for a TWT because it is related to the gain and efficiency of the tube. This impedance cannot be measured directly; thus, conventional methods involve perturbing a helical circuit with a cylindrical dielectric rod placed on the central axis of the circuit and obtaining the difference in resonant frequency between the perturbed and unperturbed circuits. A mathematical relationship has been derived between this frequency difference and the interaction impedance (ref. 1). However, because of the complex configuration of the helical circuit, deriving this relationship involves several approximations. In addition, this experimental procedure is time-consuming and expensive, but until recently it was widely accepted as the most accurate means of determining interaction impedance. The advent of an accurate three-dimensional helical circuit model (ref. 2) made it possible for Lewis researchers to fully investigate standard approximations made in deriving the relationship between measured perturbation data and interaction impedance. The most prominent approximations made
NASA Astrophysics Data System (ADS)
Naglič, Peter; Vidovič, Luka; Milanič, Matija; Randeberg, Lise L.; Majaron, Boris
2013-11-01
Measurement of diffuse reflectance spectra (DRS) is a common experimental approach for non-invasive determination of tissue optical properties, as well as objective monitoring of various tissue malformations. Propagation of light in scattering media is often treated in diffusion approximation (DA). The major advantage of this approach is that it leads to enclosed analytical solutions for tissues with layered structure, which includes human skin. Despite the fact that DA solutions were shown to be inaccurate near tissue boundaries, the practicality of this approach makes it quite popular, especially when attempting extraction of specific chromophore concentrations from measured DRS. In this study we analyze the discrepancies between DRS spectra as obtained by using the DA solutions for three-layer skin model and more accurate predictions from Monte Carlo (MC) modeling. Next, we analyze the artifacts which result from the above discrepancies when extracting the parameters of skin structure and composition by fitting the DA solutions to the MC spectra. The reliability and usefulness of such a fit is then tested also on measurements of seasonal changes in otherwise healthy human skin.
Leng, Wei; Ju, Lili; Gunzburger, Max; Price, Stephen; Ringler, Todd
2012-01-04
The numerical modeling of glacier and ice sheet evolution is a subject of growing interest, in part because of the potential for models to inform estimates of global sea level change. This paper focuses on the development of a numerical model that determines the velocity and pressure fields within an ice sheet. Our numerical model features a high-fidelity mathematical model involving the nonlinear Stokes system and combinations of no-sliding and sliding basal boundary conditions, high-order accurate finite element discretizations based on variable resolution grids, and highly scalable parallel solution strategies, all of which contribute to a numerical model that can achieve accurate velocity and pressure approximations in a highly efficient manner. We demonstrate the accuracy and efficiency of our model by analytical solution tests, established ice sheet benchmark experiments, and comparisons with other well-established ice sheet models.
Pythagorean Approximations and Continued Fractions
ERIC Educational Resources Information Center
Peralta, Javier
2008-01-01
In this article, we will show that the Pythagorean approximations of [the square root of] 2 coincide with those achieved in the 16th century by means of continued fractions. Assuming this fact and the known relation that connects the Fibonacci sequence with the golden section, we shall establish a procedure to obtain sequences of rational numbers…
Using Approximations to Accelerate Engineering Design Optimization
NASA Technical Reports Server (NTRS)
Torczon, Virginia; Trosset, Michael W.
1998-01-01
Optimization problems that arise in engineering design are often characterized by several features that hinder the use of standard nonlinear optimization techniques. Foremost among these features is that the functions used to define the engineering optimization problem often are computationally intensive. Within a standard nonlinear optimization algorithm, the computational expense of evaluating the functions that define the problem would necessarily be incurred for each iteration of the optimization algorithm. Faced with such prohibitive computational costs, an attractive alternative is to make use of surrogates within an optimization context since surrogates can be chosen or constructed so that they are typically much less expensive to compute. For the purposes of this paper, we will focus on the use of algebraic approximations as surrogates for the objective. In this paper we introduce the use of so-called merit functions that explicitly recognize the desirability of improving the current approximation to the objective during the course of the optimization. We define and experiment with the use of merit functions chosen to simultaneously improve both the solution to the optimization problem (the objective) and the quality of the approximation. Our goal is to further improve the effectiveness of our general approach without sacrificing any of its rigor.
NASA Astrophysics Data System (ADS)
Ortiz-Conde, Adelmo; García Sánchez, Francisco J.; Muci, Juan
2000-10-01
Exact closed form solutions based on the Lambert W-function are presented to express the forward current-voltage characteristics of non-ideal single-exponential diodes containing all possible combinations of series and shunt parasitic resistances. It is shown that these expressions could be useful for carrying out highly accurate computations at speeds almost as fast as those possible when using less precise approximate solutions based on common elementary functions.
Approximation of Failure Probability Using Conditional Sampling
NASA Technical Reports Server (NTRS)
Giesy. Daniel P.; Crespo, Luis G.; Kenney, Sean P.
2008-01-01
In analyzing systems which depend on uncertain parameters, one technique is to partition the uncertain parameter domain into a failure set and its complement, and judge the quality of the system by estimating the probability of failure. If this is done by a sampling technique such as Monte Carlo and the probability of failure is small, accurate approximation can require so many sample points that the computational expense is prohibitive. Previous work of the authors has shown how to bound the failure event by sets of such simple geometry that their probabilities can be calculated analytically. In this paper, it is shown how to make use of these failure bounding sets and conditional sampling within them to substantially reduce the computational burden of approximating failure probability. It is also shown how the use of these sampling techniques improves the confidence intervals for the failure probability estimate for a given number of sample points and how they reduce the number of sample point analyses needed to achieve a given level of confidence.
Accurate method for computing correlated color temperature.
Li, Changjun; Cui, Guihua; Melgosa, Manuel; Ruan, Xiukai; Zhang, Yaoju; Ma, Long; Xiao, Kaida; Luo, M Ronnier
2016-06-27
For the correlated color temperature (CCT) of a light source to be estimated, a nonlinear optimization problem must be solved. In all previous methods available to compute CCT, the objective function has only been approximated, and their predictions have achieved limited accuracy. For example, different unacceptable CCT values have been predicted for light sources located on the same isotemperature line. In this paper, we propose to compute CCT using the Newton method, which requires the first and second derivatives of the objective function. Following the current recommendation by the International Commission on Illumination (CIE) for the computation of tristimulus values (summations at 1 nm steps from 360 nm to 830 nm), the objective function and its first and second derivatives are explicitly given and used in our computations. Comprehensive tests demonstrate that the proposed method, together with an initial estimation of CCT using Robertson's method [J. Opt. Soc. Am. 58, 1528-1535 (1968)], gives highly accurate predictions below 0.0012 K for light sources with CCTs ranging from 500 K to 10^{6} K.