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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Grid generation using differential systems techniques

The errors in approximating the derivatives of a function by traditional central differences at grid points of a curvilinear coordinate system were examined. The implications concerning the accuracy of the numerical solution of a partial differential equation are explained by considering several numerical examples. Although this study only considers the two dimensional case, the techniques and implications are equally valid for three dimensional grids. An interesting feature of the error analysis is its simplicity. Most of the results follow by merely working with the truncation terms of some power series expansion. These series expansions also give rise to higher order difference approximations which can significantly reduce error when the grid spacing changes rapidly, as might be the case in problems with shock waves or thin boundary layers.

Thompson, J. F.↗
DOE OSTI2020

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

It is shown how the electronic equations of motion in extended Lagrangian Born–Oppenheimer molecular dynamics simulations can be integrated using low-rank approximations of the inverse Jacobian kernel. This kernel determines the metric tensor in the harmonic oscillator extension of the Lagrangian that drives the evolution of the electronic degrees of freedom. The proposed kernel approximation is derived from a pseudoinverse of a low-rank estimate of the Jacobian, which is expressed in terms of a generalized set of directional derivatives with directions that are given from a Krylov subspace approximation. The approach allows a tunable and adaptive approximation that can take advantage of efficient preconditioning techniques. The proposed kernel approximation for the integration of the electronic equations of motion makes it possible to apply extended Lagrangian first-principles molecular dynamics simulations to a broader range of problems, including reactive chemical systems with numerically sensitive and unsteady charge solutions. This can be achieved without requiring exact full calculations of the inverse Jacobian kernel in each time step or relying on iterative non-linear self-consistent field optimization of the electronic ground state prior to the force evaluations as in regular direct Born–Oppenheimer molecular dynamics. We note the low-rank approximation of the Jacobian is directly related to Broyden’s class of quasi-Newton algorithms and Jacobian-free Newton–Krylov methods and provides a complementary formulation for the solution of nonlinear systems of equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A weighted shifted boundary method for immersed moving boundary simulations of Stokes' flow

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods, and relies on reformulating the original boundary value problem over a surrogate (approximate) computational domain. The surrogate domain is constructed so as to avoid cut cells and the associated problematic implementation and numerical integration issues. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions: hence the name of the method, that shifts the location and values of the boundary conditions. Here, in this article, we extend the SBM to the simulation of incompressible Stokes flow, by appropriately weighting its variational form with the elemental volume fraction of active fluid. This approach allows to drastically reduce spurious pressure oscillations in time, which are produced if the total volume of active fluid were to change abruptly over a time step. The proposed Weighted SBM (W-SBM) exactly preserves states of hydrostatic equilibrium, and induces small mass and momentum conservation errors, which converge as the grid is refined. This is in analogy to cutFEMs and related unfitted approaches, which rely on an affine representation of cut boundaries. We demonstrate the robustness and accuracy of the proposed method with an extensive suite of two-dimensional tests.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A riming‐dependent parameterization of scattering by snowflakes using the self‐similar Rayleigh–Gans approximation

Abstract Riming is a key process of precipitation formation in ice‐containing clouds, but quantifying riming from observations is challenging, limiting our ability to evaluate the riming process in numerical weather models. One challenge for radar observations is that riming changes both the physical properties (mass, area cross‐section) and scattering properties of ice particles. These changes need to be implemented consistently as a function of riming in radar forward operators, which are required for retrievals and model evaluation in observation space. In this study, mass–size, cross‐section area–size, and backscattering cross‐section relations are developed as a function of the normalized rime mass for aggregates composed of various monomer types (columns, dendrites, needles, plates, and rosettes). The proposed framework allows us to simulate scattering properties of aggregated ice particles consistently as a function of riming in retrievals and radar forward operators. The parameterizations are developed from a large data set of simulated rimed aggregates of different sizes and monomer crystal types. The backscattering cross‐section parameterization (the “riming‐dependent parameterization”) is evaluated for radar frequencies of 35.6 and 94.0 GHz and is based on the Self‐Similar Rayleigh–Gans approximation (SSRGA), which is increasingly used to calculate microwave scattering of ice crystals and snowflakes. Compared with parameterizations from the literature that do not consider riming, the riming‐dependent parameterization leads to significantly smaller biases in terms of backscattering cross‐section. When using the particle masses and scattering properties of the individual particles simulated by the aggregation and riming model as a reference, the bias of our parameterization is below 1 dB when integrating over an exponential particle size distribution with sizes from 0.1–10 mm.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Optimal Network Topology for Node-Breaker Representations With AC Power Flow Constraints

It has been demonstrated that network topology optimization (NTO) may change the topology of power system networks, and consequently, provide additional flexibility to reduce network congestion and violations. Most NTO problems are formulated based on the bus-branch model in which it is challenging to represent a realistic picture of all substation configurations. In this paper, we explore advantages of substation reconfiguration modeling based on node-breaker representations for NTO problem with full nonlinear alternating current power flow. It also proposes a tailored solution algorithm to solve this nonconvex mixed-integer nonlinear programming through the outer approximation method. The proposed solution approach iterates between a mixed-integer linear programming and a nonlinear subproblem. Additional enhancements to further accelerate the iteration process are illustrated. Numerical case studies demonstrate the relative economic and operational impact of optimal network topology with node-breaker representations.

42 ENGINEERING↗
NASA NTRS1983

The treatment of convected vortices in compressible potential flow

A method is described for incorporating line vortices into the three dimensional compressible potential flow equation. A modified Biot-Savart law is used to compute a vortical velocity field, which is added to the gradient of the potential to form a total velocity. A rapidly converging approximate factorization (AFZ) scheme is then used to compute a potential such that the modified potential flow equation as well as the appropriate boundary conditions, based on total velocity, are satisfied. As part of a coupled iteration procedure, the positions of the line vortices are computed so that they convect with the total flow. The method is used to compute the field due to a single line vortex convecting past a wing. This represents an approximation of the effect of a canard or other lifting surface ahead of the wing, which sheds a tip vortex. It is seen that the flow field is substantially modified by the passage of the vortex. Unlike Euler equation schemes, which are also used to compute these flows, the solutions exhibit no numerical diffusion: The convected vortices retain their initial upstream width. Euler solutions, on the other hand, involve a vorticity which is numerically convected in an Eulerian frame and, unless extensive adaptive grid refinement is used they result in vortices with spread as they convect. Also, the potential flow method requires approximately two orders of magnitude less computing time and much less computer storage than the Euler methods.

Steinhoff, J.↗
NASA NTRS1997

Direct Numerical Simulation of Incompressible Pipe Flow Using a B-Spline Spectral Method

A numerical method based on b-spline polynomials was developed to study incompressible flows in cylindrical geometries. A b-spline method has the advantages of possessing spectral accuracy and the flexibility of standard finite element methods. Using this method it was possible to ensure regularity of the solution near the origin, i.e. smoothness and boundedness. Because b-splines have compact support, it is also possible to remove b-splines near the center to alleviate the constraint placed on the time step by an overly fine grid. Using the natural periodicity in the azimuthal direction and approximating the streamwise direction as periodic, so-called time evolving flow, greatly reduced the cost and complexity of the computations. A direct numerical simulation of pipe flow was carried out using the method described above at a Reynolds number of 5600 based on diameter and bulk velocity. General knowledge of pipe flow and the availability of experimental measurements make pipe flow the ideal test case with which to validate the numerical method. Results indicated that high flatness levels of the radial component of velocity in the near wall region are physical; regions of high radial velocity were detected and appear to be related to high speed streaks in the boundary layer. Budgets of Reynolds stress transport equations showed close similarity with those of channel flow. However contrary to channel flow, the log layer of pipe flow is not homogeneous for the present Reynolds number. A topological method based on a classification of the invariants of the velocity gradient tensor was used. Plotting iso-surfaces of the discriminant of the invariants proved to be a good method for identifying vortical eddies in the flow field.

Loulou, Patrick↗
NASA NTRS1966

Numerical integration of periodic orbits in the elliptic restricted three-body problem

The problem of finding periodic orbits in the circular restricted three-body problem has been very extensively studied in celestial mechanics. It is well known that continuous families of periodic orbits exist, for which the period varies in a continuous way. However, all the applications which are found in the solar system correspond to cases with non-zero eccentricities, and the elliptic restricted three-body problem is thus a better approximation than the circular one. For instance, for the motion of a satellite in the Earth-Moon system, as a first approximation, we may assume that the Moon moves around the Earth in circular motion; but as a much better approximation, we can also assume that the Moon moves in an elliptic orbit around the Earth.

NUMERICAL INTEGRATION↗
DOE OSTI2023

Partial-wave decomposition of the Keldysh ionization amplitude

We present an alternative way of calculating the Keldysh amplitude, i.e., the length-gauge form of the ionization amplitude in the strong-field approximation. The amplitude is evaluated exactly by expanding it in Fourier components and partial waves. Comparisons of the semianalytic model predictions with results of ab initio numerical simulations of the time-dependent Schrödinger equation for the interaction of electrons in short-range potentials with intense laser light yield excellent agreement, for wavelengths from the single photon to the multiphoton to the tunneling regime. Specifically, for ionization from initial states with higher angular momentum quantum number, e.g., p states, a significant improvement over predictions based on the popular saddle-point approximation is found. Furthermore, the current model rate allows for interpretation of the strong-field ionization process in terms of multiphoton absorption pathways and angular momentum selection rules.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2007

Results from Binary Black Hole Simulations in Astrophysics Applications

Present and planned gravitational wave observatories are opening a new astronomical window to the sky. A key source of gravitational waves is the merger of two black holes. The Laser Interferometer Space Antenna (LISA), in particular, is expected to observe these events with signal-to-noise ratio's in the thousands. To fully reap the scientific benefits of these observations requires a detailed understanding, based on numerical simulations, of the predictions of General Relativity for the waveform signals. New techniques for simulating binary black hole mergers, introduced two years ago, have led to dramatic advances in applied numerical simulation work. Over the last two years, numerical relativity researchers have made tremendous strides in understanding the late stages of binary black hole mergers. Simulations have been applied to test much of the basic physics of binary black hole interactions, showing robust results for merger waveform predictions, and illuminating such phenomena as spin-precession. Calculations have shown that merging systems can be kicked at up to 2500 km/s by the thrust from asymmetric emission. Recently, long lasting simulations of ten or more orbits allow tests of post-Newtonian (PN) approximation results for radiation from the last orbits of the binary's inspiral. Already, analytic waveform models based PN techniques with incorporated information from numerical simulations may be adequate for observations with current ground based observatories. As new advances in simulations continue to rapidly improve our theoretical understanding of the systems, it seems certain that high-precision predictions will be available in time for LISA and other advanced ground-based instruments. Future gravitational wave observatories are expected to make precision.

Baker, John G.↗
NASA NTRS1985

Accumulation of the Terrestrial Planets

The validity of the two body approximation in calculations of planetary growth is examined. Use of this approximation is essential to practical 3 dimensional simulations of planetary growth. With regard to gravitational perturbations, the changes in semimajor axis, eccentricity, and inclination resulting from close planetesimal encounters (near 1 A.U.) out to 10 Tisserand sphere of influence radii were calculated by two and three dimensional numerical integration. These were compared with the results of treating the encounter as a two body problem, as is customary in Monte Carlo calculations of orbital evolution and in numerical and analytical studies of planetary accumulation. It is found that for values of (V/V sub e) approx. 0.35 (V = relative velocity, V = escape velocity of largest body), the two body approximation fails to describe the outcome of individual encounters. In this low velocity region, the two body gravitational focusing cross section is no longer valid.

Wetherill, G. W.↗
NASA NTRS1991

Advanced rotorcraft control using parameter optimization

A reliable algorithm for the evaluation of a quadratic performance index and its gradients with respect to the controller design parameters is presented. The algorithm is part of a design algorithm for an optimal linear dynamic output feedback controller that minimizes a finite time quadratic performance index. The numerical scheme is particularly robust when it is applied to the control law synthesis for systems with densely packed modes and where there is a high likelihood of encountering degeneracies in the closed loop eigensystem. This approach through the use of a accurate Pade series approximation does not require the closed loop system matrix to be diagonalizable. The algorithm has been included in a control design package for optimal robust low order controllers. Usefulness of the proposed numerical algorithm has been demonstrated using numerous practical design cases where degeneracies occur frequently in the closed loop system under an arbitrary controller design initialization and during the numerical search.

Vansteenwyk, Brett↗
NASA NTRS2014

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

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

Nielsen, Tanner B.↗
NASA NTRS1985

Numerical studies of 2-dimensional flows

A formulation of the lambda scheme for the analysis of two dimensional inviscid, compressible, unsteady transonic flows is presented. The scheme uses generalized Riemann variables to determine the appropriate two point, one sided finite difference approximation for each derivative in the unsteady Euler equations. These finite differences are applied at the predictor and corrector levels with shock updating at each level. The weaker oblique shocks are captured, but strong near normal shocks are fitted into the flow using the Rankine-Hugoniot relations. This code is demonstrated with a numerical example of a duct flow problem with developing normal and oblique shock waves. The technique is implemented in a code which has been made efficient by streamlining to a minimal number of operations and by eliminating branch statements. The scheme is shown to provide an accurate analysis of the flow, including formation, motions, and interactions of shocks; the results obtained on a relatively coarse mesh are comparable to those obtained by other methods on much finer meshes.

Moretti, G.↗
NASA NTRS1988

Quadrature methods for periodic singular and weakly singular Fredholm integral equations

High-accuracy numerical quadrature methods for integrals of singular periodic functions are proposed. These methods are based on the appropriate Euler-Maclaurin expansions of trapezoidal rule approximations and their extrapolations. They are subsequently used to obtain accurate quadrature methods for the solution of singular and weakly singular Fredholm integral equations. Throughout the development the periodic nature of the problem plays a crucial role. Such periodic equations are used in the solution of planar elliptic boundary value problems such as those that arise in elasticity, potential theory, conformal mapping, and free surface flows. The use of the quadrature methods is demonstrated with numerical examples.

Sidi, Avram↗
NASA NTRS1995

Analysis of discretization errors in LES

All numerical simulations of turbulence (DNS or LES) involve some discretization errors. The integrity of such simulations therefore depend on our ability to quantify and control such errors. In the classical literature on analysis of errors in partial differential equations, one typically studies simple linear equations (such as the wave equation or Laplace's equation). The qualitative insight gained from studying such simple situations is then used to design numerical methods for more complex problems such as the Navier-Stokes equations. Though such an approach may seem reasonable as a first approximation, it should be recognized that strongly nonlinear problems, such as turbulence, have a feature that is absent in linear problems. This feature is the simultaneous presence of a continuum of space and time scales. Thus, in an analysis of errors in the one dimensional wave equation, one may, without loss of generality, rescale the equations so that the dependent variable is always of order unity. This is not possible in the turbulence problem since the amplitudes of the Fourier modes of the velocity field have a continuous distribution. The objective of the present research is to provide some quantitative measures of numerical errors in such situations. Though the focus of this work is LES, the methods introduced here can be just as easily applied to DNS. Errors due to discretization of the time-variable are neglected for the purpose of this analysis.

Ghosal, Sandip↗
DOE OSTI2025

Biased degenerate ground-state sampling of small Ising models with converged quantum approximate optimization algorithm

The quantum alternating operator ansatz, a generalization of the quantum approximate optimization algorithm (QAOA), is a quantum algorithm used for approximately solving combinatorial optimization problems. QAOA typically uses the transverse field mixer as the driving Hamiltonian. One of the interesting properties of the transverse field driving Hamiltonian is that it results in nonuniform sampling of degenerate ground states of optimization problems. In this study, we numerically examine the fair sampling properties of the transverse field mixer QAOA, and Grover mixer QAOA (GM-QAOA), which provides theoretical guarantees of fair sampling of degenerate optimal solutions, up to a large enough p such that the mean expectation value converges to an optimal approximation ratio of 1. This comparison is performed with high-quality heuristically computed, but not necessarily optimal, QAOA angles, which give strictly monotonically improving solution quality as p increases. These angles are computed using the Julia based numerical simulation software JuliQAOA. Fair sampling of degenerate ground states is quantified using the Shannon entropy of the ground-state amplitudes distribution. The fair sampling properties are reported on several quantum signature Hamiltonians from previous quantum annealing fair sampling studies. Small random fully connected spin glasses are shown, which exhibit exponential suppression of some degenerate ground states with transverse field mixer QAOA. The transverse field mixer QAOA simulations show that some problem instances clearly saturate the Shannon entropy of 0 with a maximally biased distribution that occurs when the learning converges to an approximation ratio of 1 while other problem instances never deviate from a maximum Shannon entropy (uniform distribution) at any p step. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

The axis ratio distribution of faint galaxies: Evidence for a populatin of dwarfgalaxies at I approximately 20.5

The axis ratio distribution of faint galaxies observed by the Hubble Space Telescope (HST) as part of the Medium Deep Survey (MDS) key project suggests that a very large fraction of the total population at magnitudes I greater than or equal to 20 mag consists of a class of galaxies with luminosity profile, axis ratio distribution, angular size, and color that resemble local dwarfs. We find that galaxies with exponential light profiles and small angular sizes (half-light radius less than 0.6 sec) have an axis ratio distribution that is incompatible with their being intrinsically flattened objects and is instead consistent with local elliptical galaxies. We call these objects 'Small Exponential Ellipticals.' They are most likely dwarf galaxies, and they are numerous enough that, together with irregular galaxies, they can account for most if not all of the excess in the number counts at I approximately 20-21 mag with respect to the standard no-evolution models. This may suggest that the excess number counts are best explained by dwarf-rich models with strong luminosity evolution of the dwarf galaxies. Our data also supports a very mild luminosity evolution of the giant galaxy populations, which contributes little to the excess number counts.

Im, Myungshin↗