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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32

Polynomial approximation of functions of matrices and its application to the solution of a general system of linear equations

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.

Tal-Ezer, Hillel↗

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On nonlinear inexact Uzawa algorithms for stabilized saddle point problems

In this paper, the nonlinear inexact Uzawa (NIU) methods for saddle point problems are studied. A further improved convergence result of the NIU algorithm for stabilized saddle point problems is presented, which results in much smaller convergence factor. This result can also be viewed as a generalization of some previous work for classical saddle point problems. Based on this result, we generalize some adaptive versions of the NIU algorithm with variable iteration parameters for classical saddle point problems to solve stabilized saddle point problems. Convergence analyses of these algorithms are presented. It shows that they converge under similar conditions as those in classical cases, which are more practical and without estimates on the extreme eigenvalues of the involved preconditioned systems. Numerical experiments are given to demonstrate the effectiveness of these algorithms over some original NIU algorithms.

97 MATHEMATICS AND COMPUTING↗

Calculating Time Eigenvalues of the Neutron Transport Equation with Dynamic Mode Decomposition

A novel method to compute time eigenvalues of neutron transport problems is presented based on solutions to the time-dependent transport equation. Using these solutions, we use the dynamic mode decomposition to form an approximate transport operator. This approximate operator has eigenvalues that are mathematically related to the time eigenvalues of the neutron transport equation. This approach works for systems of any level of criticality and does not require the user to have estimates for the eigenvalues. Numerical results are presented for homogeneous and heterogeneous media. The numerical results indicate that the method finds the eigenvalues that contribute the most to the change in the solution over a given time range, and the eigenvalue with the largest real part is not necessarily important to the system evolution at short and intermediate times.

42 ENGINEERING↗

Comparison of Generation of Higher-Order Neutron Scattering Cross Sections

The generation of high-order neutron scattering cross sections consistent with high-fidelity simulations remains an area of active research. Popular options include generating cross sections from continuous energy Monte Carlo calculations or generating cross sections from a deterministic neutron transport calculation with high-fidelity tabulated cross sections. Both options present challenges. Monte Carlo simulations can naturally process continuous energy cross section data and allow for the general description of anisotropic neutron scattering given a scattering law. However, Monte Carlo simulations are inherently related to particle weighting and it has been suggested that this may be unacceptable for generating high-order neutron scattering cross sections. Deterministic neutron transport calculations can easily calculate high-order moments of the flux to appropriately calculate higher-order neutron scattering cross sections but are generally limited by discretization of space, energy, and angle. In this work, the trade-offs between generation of high-order neutron scattering cross sections via Monte Carlo and deterministic neutron transport methods are investigated. The methods implemented in the Monte Carlo computer program Serpent and the deterministic fast reactor neutron cross section generator MC2-3 are compared. Cross sections resulting from these methods are used in Rattlesnake, a deterministic neutron transport code developed by Idaho National Laboratory (INL), and results are compared to a reference continuous energy Monte Carlo calculation. Whereas previous work investigating the effects of anisotropic neutron scattering has focused on light water reactor (LWR) simulations, this work focuses on high-order neutron scattering cross sections as they relate to fast reactor simulations. To investigate the consequences of the Serpent and MC2-3 methodologies, a test problem is developed. The test problem is a one-dimensional geometry with fast reactor materials designed to demonstrate deep penetration and exacerbate the effects of high-order neutron scattering. Based on the results of the deep penetration test problem, it is concluded that P3 neutron scattering cross sections are sufficient to describe anisotropic scattering in fast reactor materials. Any neutron scattering of order higher than P3 offers negligible change in the eigenvalue of the test problem. Additionally, it is determined that the methodology as implemented in Serpent is applicable for generating high-order neutron scattering cross sections through at least P3 in fast reactor materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Oscillation, Rotation, and Wandering of Solutions to Linear Differential Systems

For solutions of a linear system on the semi-axis, we introduce a series of Lyapunov exponents that describe the oscillation, rotation, and wandering properties of these solutions. In the case of systems with constant matrices, these exponents are closely related to the imaginary parts of the eigenvalues. We examine the problem on the existence of a similar relationship in the case of piecewise constant of arbitrary systems.

97 MATHEMATICS AND COMPUTING↗

On the All-Fiber Optical Methods of the Generation and Recognition of Soliton States

The state of a soliton is characterized by the eigenvalues of the Zakharov–Shabat problem. The data transfer rate in the fiber-optic communication lines that use eigenvalues for coding signals can be significantly increased only by developing optical eigenvalue control methods. We propose to use optical fibers with a sinusoidally changing dispersion to generate given sets of complex eigenvalues and to detect soliton states. Under the action of a periodic change in dispersion, multisoliton pulses divide into several solitons moving at different group velocities. This effect can be used to prepare fixed sets of eigenvalues. A soliton signal can be recognized by analyzing pulses and their spectra at the exit from a fiber with a periodically changing dispersion. Using the solitons specified by sets of four eigenvalues, we show that the field at the exit from a fiber corresponds to a unique combination of the spectrum and the number of pulses determined by initial eigenvalues.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Estimates of the eigenvalues of operator arising in swelling pressure model

Swelling pressures from materials confined by structures can cause structural deformations and instability. Due to the complexity of interactions between expansive solid and solid-liquid equilibrium, the forces exerting on retaining structures from swelling are highly nonlinear. This work is our initial attempt to study a simplistic spectral problem based on the Euler-elastic beam theory and some simplistic swelling pressure model. In this work estimates of the eigenvalues of some initial/boundary value problem for nonlinear Euler-elastic beam equation are obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

OpenMC

OpenMC is an open source, community-developed framework for performing Monte Carlo particle transport calculations.It is capable of simulating neutron and photon transport below ~50 MeV and also includes a model for bremsstrahlung production of photons by electrons/positrons. Fixed source, k-eigenvalue, and subcritical multiplication problems can be solved. Problem geometries can be modeled either using constructive solid geometry or a CAD representation. A flexible and efficient tally system enables a wide variety of physical quantities to be tallied and analyzed. OpenMC can run in parallel using a hybrid MPI and OpenMP programming model and has been extensively tested on leadership class supercomputers. A built-in Bateman equation solver enables the modeling of material composition changes due to irradiation. One of the unique features of OpenMC is its rich, extensible Python and C/C++ programming interfaces that enable programming pre- and post-processing, multigroup cross section generation, workflow automation, multiphysics coupling, and the visualization of geometry and tally results. In addition to the core Monte Carlo transport solver and associated APIs, OpenMC includes a Python-based nuclear data interface that enables power users to inspect, modify,and perform various types of nuclear data processing on ENDF, ACE, and OpenMC¿s native HDF5 files

ROMANO, PaulK.↗

(U) LNK3DNT Capability in SENSMG

The SENSMG multigroup neutron sensitivity code has been extended to read materials and geometry from redoin and lnk3dnt files written by the PARTISN multigroup discrete ordinates code or the MCNP6 Monte Carlo code. This report describes the user interface for this capability and the code verification that was done. Not all of the capability of SENSMG is available for redoin/lnk3dnt inputs. The only responses allowed are k eff or α eigenvalues. Fixed-source problems are not allowed, and there is no mechanism to input reaction rates or reaction-rate ratios. The next section of this report describes the user interface. Section III describes the verification of the capability. Section IV is a summary and conclusions. The input files used for verification are listed in the appendix.

97 MATHEMATICS AND COMPUTING↗

Analytical and experimental study of the vibration of bonded beams with a lap joint

A theoretical model to study the flexural vibration of a bonded lap joint system is described in this paper. First, equations of motion at the joint region are derived using a differential element approach. The transverse displacements of the upper and lower beam are considered to be different. The adhesive is assumed to be linearly viscoelastic and the widely used Kelvin-Voight model is used to represent the viscoelastic behavior of the adhesive. The shear force at the interface between the adhesive and the beam is obtained from the simple bending motion equations of the two beams. The resulting equations of motion are combined with the equations of transverse vibration of the beams in the unjointed regions. These are later solved as a boundary value problem to obtain the eigenvalues and eigenvectors of the system. The model can be used to predict the natural frequencies, modal damping ratios, and mode shapes of the system for free vibration. Good agreement between numerical and experimental results was obtained for a system of graphite epoxy beams lap-jointed by an epoxy adhesive.

Rao, M. D.↗

A new direction in hydrodynamic stability: Beyond eigenvalues

Fluid flows that are smooth at low speeds become unstable and then turbulent at higher speeds. This phenomenon has traditionally been investigated by linearizing the equations of flow and looking for unstable eigenvalues of the linearized problem, but the results agree poorly in many cases with experiments. Nevertheless, it has become clear in recent years that linear effects play a central role in hydrodynamic instability. A reconciliation of these findings with the traditional analysis can be obtained by considering the 'pseudospectra' of the linearized problem, which reveals that small perturbations to the smooth flow in the form of streamwise vortices may be amplified by factors on the order of 10(exp 5) by a linear mechanism, even though all the eigenmodes are stable. The same principles apply also to other problems in the mathematical sciences that involve non-orthogonal eigenfunctions.

Trefethen, Lloyd N.↗

Frequency domain FIR and IIR adaptive filters

A discussion of the LMS adaptive filter relating to its convergence characteristics and the problems associated with disparate eigenvalues is presented. This is used to introduce the concept of proportional convergence. An approach is used to analyze the convergence characteristics of block frequency-domain adaptive filters. This leads to a development showing how the frequency-domain FIR adaptive filter is easily modified to provide proportional convergence. These ideas are extended to a block frequency-domain IIR adaptive filter and the idea of proportional convergence is applied. Experimental results illustrating proportional convergence in both FIR and IIR frequency-domain block adaptive filters is presented.

Lynn, D. W.↗

Application of a systematic finite-element model modification technique to dynamic analysis of structures

A systematic finite-element model modification technique has been applied to two small problems and a model of the main wing box of a research drone aircraft. The procedure determines the sensitivity of the eigenvalues and eigenvector components to specific structural changes, calculates the required changes and modifies the finite-element model. Good results were obtained where large stiffness modifications were required to satisfy large eigenvalue changes. Sensitivity matrix conditioning problems required the development of techniques to insure existence of a solution and accelerate its convergence. A method is proposed to assist the analyst in selecting stiffness parameters for modification.

Robinson, J. C.↗

Design of bearings for rotor systems based on stability

Design of rotor systems incorporating stable behavior is of great importance to manufacturers of high speed centrifugal machinery since destabilizing mechanisms (from bearings, seals, aerodynamic cross coupling, noncolocation effects from magnetic bearings, etc.) increase with machine efficiency and power density. A new method of designing bearing parameters (stiffness and damping coefficients or coefficients of the controller transfer function) is proposed, based on a numerical search in the parameter space. The feedback control law is based on a decentralized low order controller structure, and the various design requirements are specified as constraints in the specification and parameter spaces. An algorithm is proposed for solving the problem as a sequence of constrained 'minimax' problems, with more and more eigenvalues into an acceptable region in the complex plane. The algorithm uses the method of feasible directions to solve the nonlinear constrained minimization problem at each stage. This methodology emphasizes the designer's interaction with the algorithm to generate acceptable designs by relaxing various constraints and changing initial guesses interactively. A design oriented user interface is proposed to facilitate the interaction.

Dhar, D.↗

An automated procedure for computing flutter eigenvalues.

A new, fast and economical automated procedure for implementing the traditional V-g method of flutter solution is described. The procedure requires as input the generalized aerodynamic forces for a range of reduced frequencies obtained from an aerodynamic program. These aerodynamic forces are interpolated with respect to reduced frequency using a newly developed, partially tabulated cubic spline that is both fast in execution and economical in storage. The flutter solution is then obtained using an eigenvalue routine that has been developed to take advantage of the parametric nature of the V-g type of solution. Furthermore, the routine takes care of the fundamental and troublesome problem of properly sorting the output eigenvalues. By solving the root-sorting problem, the interpolation for flutter crossings and automatic plotting are accomplished efficiently. The computational techniques used in this new program are described and some sample results are given.

Desmarais, R. N.↗

Eigenvalues of singular differential operators by finite difference methods. I.

Approximation of the eigenvalues of certain self-adjoint operators defined by a formal differential operator in a Hilbert space. In general, two problems are studied. The first is the problem of defining a suitable Hilbert space operator that has eigenvalues. The second problem concerns the finite difference operators to be used.

Baxley, J. V.↗

An Eigenvalue Analysis of finite-difference approximations for hyperbolic IBVPs

The eigenvalue spectrum associated with a linear finite-difference approximation plays a crucial role in the stability analysis and in the actual computational performance of the discrete approximation. The eigenvalue spectrum associated with the Lax-Wendroff scheme applied to a model hyperbolic equation was investigated. For an initial-boundary-value problem (IBVP) on a finite domain, the eigenvalue or normal mode analysis is analytically intractable. A study of auxiliary problems (Dirichlet and quarter-plane) leads to asymptotic estimates of the eigenvalue spectrum and to an identification of individual modes as either benign or unstable. The asymptotic analysis establishes an intuitive as well as quantitative connection between the algebraic tests in the theory of Gustafsson, Kreiss, and Sundstrom and Lax-Richtmyer L(sub 2) stability on a finite domain.

Warming, Robert F.↗