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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Solution of A. Einstein’s Problem on the Density of Matter in the Universe

On the basis of the special theory of relativity and a solution of the Schwarzschild equations of general relativity, a generalized equation of Friedmann–Einstein–de Sitter type has been obtained for the expanding Universe. As a result of our work on the boundary value problem for this equation, we have found the eigenvalue of the resulting eigenvalue problem, linking the density of the Universe in the comoving coordinates, the Hubble constant, and the gravitational constant. We have calculated a value for the density of matter in the Universe which is in agreement with the observational data. We have shown that the missing dark energy is the relativistic kinematic and potential energy of the expanding Universe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Exact, approximate, and hybrid treatments of viscous Rayleigh-Taylor and Richtmyer-Meshkov instabilities

We consider Rayleigh-Taylor and Richtmyer-Meshkov instabilities at the interface between two fluids, one or both of which may be viscous. We derive exact analytic expressions for the amplitude η(t) in the linear regime when only one of the fluids is viscous. The more general case is solved numerically using Laplace transforms. We compare the exact solutions of the initial-value problem with the approximate solutions of the eigenvalue problem used in a simple expression for η(t) in terms of two growth rates, γ+ and γ-. We then propose a hybrid model as an improvement on the approximate model. The hybrid model is based on the same expression for η(t) in terms of γ± but uses exact eigenvalues for γ+, the larger growth rate, and a relationship between γ- and γ+. We also discuss two concepts: isogrowth wave number pairs and asymptotic decay. The first relies on viscosity in one or both fluids to identify perturbations of two different wavelengths having the same γ+. The second concept, which is more general, can be found in viscous as well as inviscid fluids and requires only a specific initial growth rate $\dot{η}$$critical\atop{0}$ to force η(t) → 0 as t → ∞. We present several examples illustrating these two concepts and comparing exact, approximate, and hybrid treatments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPs is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

Although phase-space localized Gaussians are themselves poor basis functions, they can be used to effectively contract a discrete variable representation basis [A. Shimshovitz and D. J. Tannor, Phys. Rev. Lett. 109, 070402 (2012)]. This works despite the fact that elements of the Hamiltonian and overlap matrices labelled by discarded Gaussians are not small. By formulating the matrix problem as a regular (i.e., not a generalized) matrix eigenvalue problem, we show that it is possible to use an iterative eigensolver to compute vibrational energy levels in the Gaussian basis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Constrained approximation of effective generators for multiscale stochastic reaction networks and application to conditioned path sampling

Efficient analysis and simulation of multiscale stochastic systems of chemical kinetics is an ongoing area for research, and is the source of many theoretical and computational challenges. In this paper, we present a significant improvement to the constrained approach, which is a method for computing effective dynamics of slowly changing quantities in these systems, but which does not rely on the quasi-steady-state assumption (QSSA). The QSSA can cause errors in the estimation of effective dynamics for systems where the difference in timescales between the “fast” and “slow” variables is not so pronounced. This new application of the constrained approach allows us to compute the effective generator of the slow variables, without the need for expensive stochastic simulations. This is achieved by finding the null space of the generator of the constrained system. For complex systems where this is not possible, or where the constrained subsystem is itself multiscale, the constrained approach can then be applied iteratively. This results in breaking the problem down into finding the solutions to many small eigenvalue problems, which can be efficiently solved using standard methods. Since this methodology does not rely on the quasi steady-state assumption, the effective dynamics that are approximated are highly accurate, and in the case of systems with only monomolecular reactions, are exact. We will demonstrate this with some numerics, and also use the effective generators to sample paths of the slow variables which are conditioned on their endpoints, a task which would be computationally intractable for the generator of the full system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Application of Lagrangian techniques for calculating the on-axis rotational transform

The Floquet exponents of periodic field lines are studied through the variations of the magnetic action on the magnetic axis, which is assumed to be elliptical. The near-axis formalism developed by Mercier, Solov'ev and Shafranov is combined with a Lagrangian approach. The on-axis Floquet exponent is shown to coincide with the on-axis rotational transform. A discrete solution suitable for numerical implementation is introduced, which gives the Floquet exponents as solutions to an eigenvalue problem. This discrete formalism expresses the exponents as the eigenvalues of a $6$ X $6$ matrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Analytical Solution for Three-Dimensional, Unsteady Heat Conduction in a Multilayer Sphere

An analytical solution has been obtained for the transient problem of three-dimensional multilayer heat conduction in a sphere with layers in the radial direction. The solution procedure can be applied to a hollow sphere or a solid sphere composed of several layers of various materials. In general, the separation of variables applied to 3D spherical coordinates has unique characteristics due to the presence of associated Legendre functions as the eigenfunctions. Moreover, an eigenvalue problem in the azimuthal direction also requires solution; again, its properties are unique owing to periodicity in the azimuthal direction. Therefore, extending existing solutions in 2D spherical coordinates to 3D spherical coordinates is not straightforward. In a spherical coordinate system, one can solve a 3D transient multilayer heat conduction problem without the presence of imaginary eigenvalues. A 2D cylindrical polar coordinate system is the only other case in which such multidimensional problems can be solved without the use of imaginary eigenvalues. The absence of imaginary eigenvalues renders the solution methodology significantly more useful for practical applications. The methodology described can be used for all three types of boundary conditions in the outer and inner surface of the sphere. Lastly, the solution procedure is demonstrated on an illustrative problem for which results are obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Calculating Alpha Eigenvalues and Eigenfunctions with a Markov Transition Rate Matrix Monte Carlo Method

For a nuclear system in which the entire α-eigenvalue spectrum is known, eigenfunction expansion yields the time-dependent flux response to any arbitrary source. Applications in which this response is of interest include pulsed-neutron experiments, accelerator-driven subcritical systems, and fast burst reactors, where a steady-state assumption used in neutron transport is invalid for characterizing the time-dependent flux. To obtain the α-eigenvalue spectrum, the transition rate matrix method (TRMM) tallies transition rates describing neutron behavior in a discretized position-direction-energy phase space using Monte Carlo. Interpretation of the resulting Markov process transition rate matrix as the operator in the adjoint α-eigenvalue problem provides an avenue for determining a large finite set of α eigenvalues and eigenfunctions of a nuclear system. Results from the TRMM are verified using analytic solutions, time-dependent Monte Carlo simulations, and modal expansion from diffusion theory. For simplified infinite-medium and one-dimensional geometries, the TRMM accurately calculates eigenvalues, eigenfunctions, and eigenfunction expansion solutions. Applications and comparisons to measurements are made for the small fast burst reactor CALIBAN and the Fort St. Vrain high-temperature gas-cooled reactor. For large three-dimensional geometries, discretization of the large position-energy-direction phase space limits the accuracy of eigenfunction expansion solutions using the TRMM, but it can still generate a fair estimate of the fundamental eigenvalue and eigenfunction. These results show that the TRMM generates an accurate estimate of a large number of α eigenvalues. This is not possible with existing Monte Carlo–based methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Introduction to Numerical Methods [Slides]

These are slides for a lecture for the Parallel Computing Summer Research Internship at the National Security Education Center. This gives an introduction to numerical methods. Repetitive algorithms are used to obtain approximate solutions to mathematical problems, using sorting, searching, root finding, optimization, interpolation, extrapolation, least squares regression, Eigenvalue problems, ordinary differential equations, and partial differential equations. Many equations are shown. Discretizations allow us to approximate solutions to mathematical models of physical systems using a repetitive algorithm and introduce errors that can lead to numerical instabilities if we are not careful.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Error Propagation for Response Matrix Methods in the Many Node Limit

The response matrix method has been a useful solution method for radiation transport problems for decades. The method is desirable for many reasons. It can be extended to both fixed source and eigenvalue problems. In addition, a key aspect of the method is a shift of computational expense to a precomputation phase. Methods and codes employing response matrix or response matrix-like methods have enjoyed formidable computational efficiency while solving large problems. However, current applications of the method rely on large node sizes and few nodes to maximize computational efficiency. As part of a desire to make these methods more amenable to applications such as parallel computing in the future, the number of nodes in problems may increase, and node size will decrease. The effect of this change has not been well studied except for a few cases. In the past, it was determined that a poor approximation of angular dependence of flux on node interfaces could lead to large error propagation for fixed source problems, but a newer study indicates that changing node sizes as well as number of nodes poses little challenge for response methods in the eigenvalue case. This paper presents the unintuitive result that for response matrix methods increasing the spatial resolution of the problem may dramatically decrease accuracy - this effect is demonstrated on a simple analytic 1-D benchmark problem. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

PROTEUS-SN User Manual

PROTEUS-SN is a three-dimensional, highly scalable, high-fidelity neutron transport code developed at Argonne National Laboratory. The code is applicable to all spectrum reactor transport calculations, particularly those in which a high degree of fidelity is needed either to represent spatial detail or to resolve solution gradients. PROTEUS-SN solves the second order formulation of the transport equation using the continuous Galerkin finite element method in space, the discrete ordinates approximation in angle, and the multigroup approximation in energy. PROTEUS-SN’s parallel methodology permits the efficient decomposition of the problem by both space and angle, permitting large problems to run efficiently on hundreds of thousands of cores. PROTEUS-SN can also be used in serial or on smaller compute clusters (10’s to 100’s of cores) for smaller homogenized problems, although it is generally more computationally expensive than traditional homogenized methodology codes. PROTEUS-SN has been used to model partially homogenized systems, where regions of interest are represented explicitly and other regions are homogenized to reduce the problem size and required computational resources. PROTEUS-SN solves forward and adjoint eigenvalue problems and permits both neutron upscattering and downscattering. An adiabatic kinetics option has recently been included for performing simple time-dependent calculations in addition to standard steady state calculations. PROTEUS-SN handles void and reflective boundary conditions. Multigroup cross sections can be generated externally using the MC2-3 fast reactor multigroup cross section generation code or internally using the cross section application programming interface (API) which can treat the subgroup or resonance table libraries. PROTEUS-SN is written in Fortran 90 and also includes C preprocessor definitions. The code links against the PETSc, METIS, HDF5, and MPICH libraries. It optionally links against the MOAB library and is a part of the SHARP multi-physics suite for coupled multi-physics analysis of nuclear reactors. This user manual describes how to set up a neutron transport simulation with the PROTEUS-SN code. A companion methodology manual describes the theory and algorithms within PROTEUS-SN.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An eigenvalue-based method for computing the relaxed pressure in compressible multiphase flow with N phases

The modeling of compressible multiphase flows is a decades-old area of study with many applications across various fields. Many of these application areas use stiff pressure relaxation. This process involves the solution of a nonlinear system with N + 1 equations and N + 1 unknowns, where N is the number of phases. The resolution of this system with general equations of state (EOSs) is difficult. Furthermore, nonlinear systems can admit multiple solutions, and current solution methods do not address this possibility. Very recently, a thermodynamic relaxation method was introduced, which effectively maps a relatively simple predictor equation of state onto a more complex target equation of state. In this context, the target EOSs are the chosen EOSs for the thermodynamic model. Furthermore, this thermodynamic relaxation has the benefit of simplifying the stiff pressure relaxation system of equations. In this article, we show this system reduces to a polynomial of degree N, which can be recast as an eigenvalue problem through the use of the associated companion matrix. We show that although this eigenvalue method is generally less efficient than Newton–Raphson iteration, it does not suffer from convergence issues and finds all N roots of the polynomial. Hence, the method provides a fail-safe for root-finding iterative methods and a way to address the issue of multiple solutions to the nonlinear system of equations in stiff pressure relaxation.

Eigenvalue algorithm↗
DOE OSTI2016

Ultrarelativistic bound states in the spherical well

We address an eigenvalue problem for the ultrarelativistic (Cauchy) operator (−Δ){sup 1/2}, whose action is restricted to functions that vanish beyond the interior of a unit sphere in three spatial dimensions. We provide high accuracy spectral data for lowest eigenvalues and eigenfunctions of this infinite spherical well problem. Our focus is on radial and orbital shapes of eigenfunctions. The spectrum consists of an ordered set of strictly positive eigenvalues which naturally splits into non-overlapping, orbitally labelled E{sub (k,l)} series. For each orbital label l = 0, 1, 2, …, the label k = 1, 2, … enumerates consecutive lth series eigenvalues. Each of them is 2l + 1-degenerate. The l = 0 eigenvalues series E{sub (k,0)} are identical with the set of even labeled eigenvalues for the d = 1 Cauchy well: E{sub (k,0)}(d = 3) = E{sub 2k}(d = 1). Likewise, the eigenfunctions ψ{sub (k,0)}(d = 3) and ψ{sub 2k}(d = 1) show affinity. We have identified the generic functional form of eigenfunctions of the spherical well which appear to be composed of a product of a solid harmonic and of a suitable purely radial function. The method to evaluate (approximately) the latter has been found to follow the universal pattern which effectively allows to skip all, sometimes involved, intermediate calculations (those were in usage, while computing the eigenvalues for l ≤ 3).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pin-by-Pin Core Calculation with an NEM-Based Two-Level Hybrid CMFD Algorithm

In the near future, systematic pin-by-pin core calculations are expected to provide a high level of accuracy. These are being developed in pursuit of high-fidelity tools for analyzing the reactor configurations. One such tool that has recently gained significant attention is the pin-by-pin core calculation via local-global iteration using nonlinear acceleration scheme, such as the One-Node CMFD (Coarse-Mesh Finite Difference) nonlinear algorithm. The One-Node CMFD method uses two correction factors to preserve the interface current, in contrast to the one correction term employed by conventional nonlinear iterative methods such as that proposed by Kord. S. Smith. These correction factors are updated with surface flux and net current which are obtained from a high order local problem. With two correction factors, One-Node CMFD can reduce computing time of local FMFD (Fine-Mesh Finite Difference) as it nonlinearly couples the CMFD and FMFD methods in global-local iterations. Nonetheless, very small mesh size is still required and it consequently requires long computing time for high accuracy. As such, a more flexible approach is needed to address this challenge. This paper presents one such possible approach named the hCMFD (Hybrid CMFD) method. In this method, One-Node CMFD is used to solve the global problem, while Two-Node NEM (Nodal Expansion Method) CMFD replaces FMFD as the solver for the local problem. In this paper, two kinds of CMFD methods has been simultaneously implemented for a global-local nonlinear iteration in order to do pin-by-pin heterogeneous reactor calculations. The global problem is solved by a one-node CMFD which uses two correction factors, while the local fixed-source problem is solved by the conventional two-node NEM CMFD which use one correction factor on a surface. From solution of the global eigenvalue problem, incoming partial current is obtained and it is used as boundary condition of the local fixed-source problems. It has been shown that over 99% of the whole calculations can be done in parallel with the new CMFD method for 2-D problems and the algorithm can be easily parallelized by using the OpenMP parallel scheme. The hCMFD method will enable an efficient pin-by-pin reactor analysis since a very efficient parallel calculation is possible with the hCMFD method. In future works, the hCMFD method will be extended to three-dimensional reactor problem. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

RESONANT AMPLIFICATION OF TURBULENCE BY THE BLAST WAVES

We discuss the idea of whether spherical blast waves can amplify by a nonlocal resonant hydrodynamic mechanism inhomogeneities formed by turbulence or phase segregation in the interstellar medium. We consider the problem of a blast-wave-turbulence interaction in the Linear Interaction Approximation. Mathematically, this is an eigenvalue problem for finding the structure and amplitude of eigenfunctions describing the response of the shock-wave flow to forced oscillations by external perturbations in the ambient interstellar medium. Linear analysis shows that the blast wave can amplify density and vorticity perturbations for a wide range of length scales with amplification coefficients of up to 20, with increasing amplification the larger the length. There also exist resonant harmonics for which the gain becomes formally infinite in the linear approximation. Their orbital wavenumbers are within the range of macro- (l ∼ 1), meso- (l ∼ 20), and microscopic (l > 200) scales. Since the resonance width is narrow (typically, Δl < 1), resonance should select and amplify discrete isolated harmonics. We speculate on a possible explanation of an observed regular filamentary structure of regularly shaped round supernova remnants such as SNR 1572, 1006, or 0509-67.5. Resonant mesoscales found (l ≈ 18) are surprisingly close to the observed scales (l ≈ 15) of ripples in the shell's surface of SNR 0509-67.5.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Problem Description

Gobstopper.inp is a test problem that is designed to be a nice middle-of-the-road problem that balances work done in tracking and collisions. It is domain decomposed to stress particle communication between domains while in the tracking phase. This is an eigenvalue problem that is forced to run for 25 cycles with 10,000 particles per cycle. The final eigenvalue (keff) should be around 0.998 with some uncertainty reported. The cross sections are stored in a 230 energy multigroup fashion, but the collisions use continuous energy physics. The geometry is 1,000 nested spheres made of random materials from the list of materials found in a reactor. The shells are uniformly spaced up to 10 centimeters. However, 80% of the shells are made of highly enriched uranium found in the Godiva criticality experiment. This was to push the criticality eigenvalue (keff) closer to 1.0. The material compositions may be found in the material section. The densities are all the same for each material and can be found in the cell description. The geometry is further decomposed into 64 (4 X 4 X 4) cube domains. The problem is initially sourced in the first cycle with particles uniformly over a 10 cm sphere. Their energy spectrum is represented by the outgoing fission spectrum from U-235 nucleus hit by a 1.5 MeV neutron. The tallies are mostly turned off except for the balance, eigenvalue and spectrum tallies. The spectrum and eigenvalue tallies are written out to the .plt file. The balance and eigenvalue tallies are written to the .out file.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

The two-dimensional kinetic ballooning theory for trapped electron mode in tokamak

The two-dimensional (2D) kinetic theory for a collisionless trapped electron mode is developed based on the Fourier-ballooning transform in an up-down symmetric equilibrium (illustrated via concentric circular magnetic surfaces). The system consists of two equations: the ballooning (integral) equation with a parameterized Floquet phase and a second order differential equation for the distribution of the Floquet phase. The coupled equations are, then, numerically solved as an eigenvalue problem yielding the 2D mode structure (in real space) as well as the global (phase-independent) eigenvalue for an L-mode parameter set. The 2D mode structure exhibits apparent radial-poloidal asymmetry; due to the poloidal coupling, the radial correlation length is found to be, at least, twice as large as the poloidal one. The global (phase-independent) eigenvalue of the mode differs considerably from the conventional local (phase-dependent) estimate. Finally, this paper shares many technical aspects with a published paper that works out the 2D kinetic theory for the ion temperature gradient mode [Xie et al., Phys. Plasmas 24, 102506 (2017)]

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗