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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

GenASiS Mathematics: Object-oriented manifolds, operations, and solvers for large-scale physics simulations (version 2)

We report GenASiS Mathematics provides modern Fortran classes furnishing extensible object-oriented functionality for the solution of fields governed by selected partial differential equations. The initial release included extensible object-oriented implementations of simple meshes and the evolution of generic conserved currents thereon. This revision - Version 2 of Mathematics - includes significant reorganization and streamlining of these classes, higher-order reconstruction by a different method, a Poisson solver, coarsening to avoid Courant time step limitations near coordinate singularities, and the offloading of computational kernels to GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

On non-autonomous dynamical systems

In usual realistic classical dynamical systems, the Hamiltonian depends explicitly on time. In this work, a class of classical systems with time dependent nonlinear Hamiltonians is analyzed. This type of problems allows to find invariants by a family of Veronese maps. The motivation to develop this method results from the observation that the Poisson-Lie algebra of monomials in the coordinates and momenta is clearly defined in terms of its brackets and leads naturally to an infinite linear set of differential equations, under certain circumstances. To perform explicit analytic and numerical calculations, two examples are presented to estimate the trajectories, the first given by a nonlinear problem and the second by a quadratic Hamiltonian with three time dependent parameters. In the nonlinear problem, the Veronese approach using jets is shown to be equivalent to a direct procedure using elliptic functions identities, and linear invariants are constructed. For the second example, linear and quadratic invariants as well as stability conditions are given. Explicit solutions are also obtained for stepwise constant forces. For the quadratic Hamiltonian, an appropriated set of coordinates relates the geometric setting to that of the three dimensional manifold of central conic sections. It is shown further that the quantum mechanical problem of scattering in a superlattice leads to mathematically equivalent equations for the wave function, if the classical time is replaced by the space coordinate along a superlattice. The mathematical method used to compute the trajectories for stepwise constant parameters can be applied to both problems. It is the standard method in quantum scattering calculations, as known for locally periodic systems including a space dependent effective mass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Thermodynamics of electrolyte solutions near charged surfaces: Constant surface charge vs constant surface potential

Electric double layers are ubiquitous in science and engineering and are of current interest, owing to their applications in the stabilization of colloidal suspensions and as supercapacitors. While the structure and properties of electric double layers in electrolyte solutions near a charged surface are well characterized, there are subtleties in calculating thermodynamic properties from the free energy of a system with charged surfaces. These subtleties arise from the difference in the free energy between systems with constant surface charge and constant surface potential. In this work, we present a systematic, pedagogical framework to properly account for the different specifications on charged bodies in electrolyte solutions. Our approach is fully variational—that is, all free energies, boundary conditions, relevant electrostatic equations, and thermodynamic quantities are systematically derived using variational principles of thermodynamics. We illustrate our approach by considering a simple electrolyte solution between two charged surfaces using the Poisson–Boltzmann theory. Our results highlight the importance of using the proper thermodynamic potential and provide a general framework for calculating thermodynamic properties of electrolyte solutions near charged surfaces. Specifically, we present the calculation of the pressure and the surface tension between two charged surfaces for different boundary conditions, including mixed boundary conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

The modeling of piezoceramic patch interactions with shells, plates and beams

General models describing the interactions between a pair of piezoceramic patches and elastic substructures consisting of a cylindrical shell, plate and beam are presented. In each case, the manner in which the patch loads enter both the strong and weak forms of the time-dependent structural equations of motion is described. Through force and moment balancing, these loads are then determined in terms of material properties of the patch and substructure (thickness, elastic properties, Poisson ratios), the geometry of the patch placement, and the voltages into the patches. In the case of the shell, the coupling between banding and inplane deformations, which is due to the curvature, is retained. These models are sufficiently general to allow for potentially different patch voltages which implies that they can be suitably employed when using piezoceramic patches for controlling system dynamics when both extensional and bending vibrations are present.

Banks, H. T.↗
DOE OSTI2017

Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon

We present a new efficient way to perform hybrid density functional theory (DFT)-based electronic structure calculations. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical auxiliary basis vectors and a compact approximation of the matrix consisting of products of occupied orbitals represented in a large basis set such as the planewave basis. Such an approximation allows us to reduce the number of Poisson solves from O ($N$ $^{2}_{ϵ}$) to O ( N ϵ ) when we apply the exchange operator to occupied orbitals in an iterative method for solving the Kohn–Sham equations, where Ne is the number of electrons in the system to be studied. We show that the ISDF procedure can be carried out in O ($N$ $^{3}_{ϵ}$) operations, with a much smaller preconstant compared to methods used in existing approaches. When combined with the recently developed adaptively compressed exchange (ACE) operator formalism, which reduces the number of times the exchange operator needs to be updated, the resulting ACE-ISDF method significantly reduces the computational cost associated with the exchange operator by nearly 2 orders of magnitude compared to existing approaches for a large silicon system with 1000 atoms. We demonstrate that the ACE-ISDF method can produce accurate energies and forces for insulating and metallic systems and that it is possible to obtain converged hybrid functional calculation results for a 1000-atom bulk silicon within 10 min on 2000 computational cores. We also show that ACE-ISDF can scale to 8192 computational cores for a 4096-atom bulk silicon system. We use the ACE-ISDF method to geometrically optimize a 1000-atom silicon system with a vacancy defect using the HSE06 functional and computes its electronic structure. Here, we find that that the computed energy gap from the HSE06 functional is much closer to the experimental value compared to that produced by semilocal functionals in the DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Controlled Nonlinear Stochastic Delay Equations: Part I: Modeling and Approximations

This two-part paper deals with 'foundational' issues that have not been previously considered in the modeling and numerical optimization of nonlinear stochastic delay systems. There are new classes of models, such as those with nonlinear functions of several controls (such as products), each with is own delay, controlled random Poisson measure driving terms, admissions control with delayed retrials, and others. There are two basic and interconnected themes for these models. The first, dealt with in this part, concerns the definition of admissible control. The classical definition of an admissible control as a nonanticipative relaxed control is inadequate for these models and needs to be extended. This is needed for the convergence proofs of numerical approximations for optimal controls as well as to have a well-defined model. It is shown that the new classes of admissible controls do not enlarge the range of the value functions, is closed (together with the associated paths) under weak convergence, and is approximatable by ordinary controls. The second theme, dealt with in Part II, concerns transportation equation representations, and their role in the development of numerical algorithms with much reduced memory and computational requirements.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Expansion of the gravitational potential with computerized Poisson series

The paper describes a recursive formulation for the expansion of the gravitational potential valid for both the tesseral and zonal harmonics. The expansion is primarily in rectangular coordinates, but the classical orbit elements or equinoctial orbit elements can be easily substituted. The equations of motion for the zonal harmonics in both classical and equinoctial orbital elements are described in a form which will result in closed-form expressions for the first-order perturbations. In order to achieve this result, the true longitude or true anomaly have to be used as independent variables.

Broucke, R.↗
DOE OSTI2017

Inferring morphology and strength of magnetic fields from proton radiographs

Proton radiography is an important diagnostic method for laser plasma experiments and is particularly important in the analysis of magnetized plasmas. The theory of radiographic image analysis has heretofore only permitted somewhat limited analysis of the radiographs of such plasmas. We furnish here a theory that remedies this deficiency. We show that to linear order in magnetic field gradients, proton radiographs are projection images of the MHD current along the proton trajectories. We demonstrate that in the linear regime (i.e., the small image contrast regime), the full structure of the projected perpendicular magnetic field can be reconstructed by solving a steady-state inhomogeneous 2-dimensional diffusion equation sourced by the radiograph fluence contrast data. Here, we explore the validity of the scheme with increasing image contrast, as well as limitations of the inversion method due to the Poisson noise, discretization errors, radiograph edge effects, and obstruction by laser target structures. We also provide a separate analysis that is suited to the inference of isotropic-homogeneous magnetic turbulence spectra. Finally, we discuss extension of these results to the nonlinear regime (i.e., the order unity image contrast regime).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Deflection And Stress In Preloaded Square Membrane

Theoretical analysis yields equations for transverse deflection of, and stresses in, square membrane subject to both uniform transverse load and tension preloads applied uniformly along the edges. Follows energy/virtual-displacement approach. Basic equation expresses strain energy in membrane as double integral, over x and y coordinates of square, of function of longitudinal strains, shear strain, thickness of membrane, and Young's modulus and Poissons's ratio of membrane material.

Hermida, Alfonso↗
DOE OSTI2022

An unconditionally stable, time-implicit algorithm for solving the one-dimensional Vlasov–Poisson system

The development of an implicit, unconditionally stable, numerical method for solving the Vlasov–Poisson system in one dimension using a phase-space grid is presented. The algorithm uses the Crank–Nicolson discretization scheme and operator splitting allowing for direct solution of the finite difference equations. This method exactly conserves particle number, enstrophy and momentum. A variant of the algorithm which does not use splitting also exactly conserves energy but requires the use of iterative solvers. This algorithm has no dissipation and thus fine-scale variations can lead to oscillations and the production of negative values of the distribution function. We find that overall, the effects of negative values of the distribution function are relatively benign. We consider a variety of test cases that have been used extensively in the literature where numerical results can be compared with analytical solutions or growth rates. We examine higher-order differencing and construct higher-order temporal updates using standard composition methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Theory of melt polyelectrolyte blends and block copolymers: Phase behavior, surface tension, and microphase periodicity

Polymer mixtures such as blends or block copolymers are of great interest in energy applications and functional materials, and often, one or more of these species contain charges. The traditional fashion in which such materials are studied uses Self-Consistent Field Theory (SCFT) methods that incorporate electrostatics using Poisson-Boltzmann (PB) theory. We adapt a new and rigorous approach that does not rely on the mean-field assumptions inherent in the PB theory and instead uses Liquid State (LS) integral equation theory to articulate charge correlations that are completely neglected in PB. We use this theory to calculate phase diagrams for both blends and block copolyelectrolytes using SCFT-LS and demonstrate how their phase behavior is highly dependent on chain length, charge fraction, charge size, and the strength of Coulombic interactions. Beyond providing phase behavior of blends and block copolyelectrolytes, we can use this theory to investigate the interfacial properties such as surface tension and block copolyelectrolyte lamellar spacing. Lamellar spacing provides a way to directly compare the SCFT-LS theory to the results of experiments. SCFT-LS will provide conceptual and mathematical clarification of the role of charge correlations in these systems and aid in the design of materials based on charge polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Solution of the stochastic control problem in unbounded domains.

Bellman's dynamic programming equation for the optimal index and control law for stochastic control problems is a parabolic or elliptic partial differential equation frequently defined in an unbounded domain. Existing methods of solution require bounded domain approximations, the application of singular perturbation techniques or Monte Carlo simulation procedures. In this paper, using the fact that Poisson impulse noise tends to a Gaussian process under certain limiting conditions, a method which achieves an arbitrarily good approximate solution to the stochastic control problem is given. The method uses the two iterative techniques of successive approximation and quasi-linearization and is inherently more efficient than existing methods of solution.

Robinson, P.↗
DOE OSTI2025

Analysis of the weighted shifted boundary method for the Poisson and Stokes problems

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. Accuracy is maintained by properly shifting the location and values of the boundary conditions. This avoids integration over cut cells and the associated implementation issues. Recently, the Weighted SBM (WSBM) was proposed for the Navier-Stokes equations with free surfaces and the Stokes flow with moving boundaries. The attribute “weighted” in the name WSBM stems from the fact that its variational form is weighted with the elemental volume fraction of active fluid. The motivation for the development of the WSBM was the preservation of the volume of active fluid to a higher degree of accuracy, which in turn resulted in improved stability and robustness characteristics in moving-boundary, time-dependent simulations. In this article, we present the numerical analysis of the WSBM formulations for the Poisson and Stokes problems. We give mathematical conditions under which the bilinear forms defining the discrete variational formulations are uniformly coercive (Poisson problem) or inf-sup stable (Stokes problem). By these results, stability and optimal convergence is proven in the natural norm; L2-error estimates can also be derived.

Approximate domain boundaries↗
DOE OSTI2013

Information-theoretic discrepancy based iterative reconstructions (IDIR) for polychromatic x-ray tomography

Purpose: X-ray photons generated from a typical x-ray source for clinical applications exhibit a broad range of wavelengths, and the interactions between individual particles and biological substances depend on particles' energy levels. Most existing reconstruction methods for transmission tomography, however, neglect this polychromatic nature of measurements and rely on the monochromatic approximation. In this study, we developed a new family of iterative methods that incorporates the exact polychromatic model into tomographic image recovery, which improves the accuracy and quality of reconstruction.Methods: The generalized information-theoretic discrepancy (GID) was employed as a new metric for quantifying the distance between the measured and synthetic data. By using special features of the GID, the objective function for polychromatic reconstruction which contains a double integral over the wavelength and the trajectory of incident x-rays was simplified to a paraboloidal form without using the monochromatic approximation. More specifically, the original GID was replaced with a surrogate function with two auxiliary, energy-dependent variables. Subsequently, the alternating minimization technique was applied to solve the double minimization problem. Based on the optimization transfer principle, the objective function was further simplified to the paraboloidal equation, which leads to a closed-form update formula. Numerical experiments on the beam-hardening correction and material-selective reconstruction were conducted to compare and assess the performance of conventional methods and the proposed algorithms.Results: The authors found that the GID determines the distance between its two arguments in a flexible manner. In this study, three groups of GIDs with distinct data representations were considered. The authors demonstrated that one type of GIDs that comprises “raw” data can be viewed as an extension of existing statistical reconstructions; under a particular condition, the GID is equivalent to the Poisson log-likelihood function. The newly proposed GIDs of the other two categories consist of log-transformed measurements, which have the advantage of imposing linearized penalties over multiple discrepancies. For all proposed variants of the GID, the aforementioned strategy was used to obtain a closed-form update equation. Even though it is based on the exact polychromatic model, the derived algorithm bears a structural resemblance to conventional methods based on the monochromatic approximation. The authors named the proposed approach as information-theoretic discrepancy based iterative reconstructions (IDIR). In numerical experiments, IDIR with raw data converged faster than previously known statistical reconstruction methods. IDIR with log-transformed data exhibited superior reconstruction quality and faster convergence speed compared with conventional methods and their variants.Conclusions: The authors' new framework for tomographic reconstruction allows iterative inversion of the polychromatic data model. The primary departure from the traditional iterative reconstruction was the employment of the GID as a new metric for quantifying the inconsistency between the measured and synthetic data. The proposed methods outperformed not only conventional methods based on the monochromatic approximation but also those based on the polychromatic model. The authors have observed that the GID is a very flexible means to design an objective function for iterative reconstructions. Hence, the authors expect that the proposed IDIR framework will also be applicable to other challenging tasks.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1990

On computations of the integrated space shuttle flowfield using overset grids

Numerical simulations using the thin-layer Navier-Stokes equations and chimera (overset) grid approach were carried out for flows around the integrated space shuttle vehicle over a range of Mach numbers. Body-conforming grids were used for all the component grids. Testcases include a three-component overset grid - the external tank (ET), the solid rocket booster (SRB) and the orbiter (ORB), and a five-component overset grid - the ET, SRB, ORB, forward and aft attach hardware, configurations. The results were compared with the wind tunnel and flight data. In addition, a Poisson solution procedure (a special case of the vorticity-velocity formulation) using primitive variables was developed to solve three-dimensional, irrotational, inviscid flows for single as well as overset grids. The solutions were validated by comparisons with other analytical or numerical solution, and/or experimental results for various geometries. The Poisson solution was also used as an initial guess for the thin-layer Navier-Stokes solution procedure to improve the efficiency of the numerical flow simulations. It was found that this approach resulted in roughly a 30 percent CPU time savings as compared with the procedure solving the thin-layer Navier-Stokes equations from a uniform free stream flowfield.

Chiu, I-T.↗
DOE OSTI2021

A novel energy balance approach for a verifiable and accurate solution of radiation extinction in purely absorbing particle clouds

Here we consider the problem of radiation transport through purely absorbing particle clouds. The gold-standard solution of particle-resolved Monte Carlo ray-tracing method to this problem is computationally expensive and therefore solving the radiation transport equation (specifically, the Beer-Bouguer law (BB-law)) on a Eulerian mesh is often preferred. While the absorption coefficient in the real problem is infinite, the BB-law approximates it to be a finite number in the form of number density through a set of assumptions. For particle clouds that do not obey these assumptions, the BB-law predicts an incorrect exponential decay. Also, when the number density is computed using the nearest-neighbor approach, the BB-law solution diverges when the Eulerian mesh size becomes closer to or smaller than the particle size. This numerical divergence is due to the homogenization error. Although the filtering strategy for number density minimizes the homogenization error, it still converges to an incorrect exponential decay for particle clouds that break the BB-law constraints and the cost of the filtering is equivalent to that of the gold-standard solution. In this study, we develop a novel, highly accurate, verifiable and cost-effective solution to the radiation transport equation on a Eulerian domain using an energy balance approach where we derive an expression for the absorption coefficient as a function of particle and Eulerian mesh sizes. We apply our new method to Poisson and turbulent particle clouds that violate all the BB-law constraints and show that the solution is converging upon the mesh refinement, and eventually, we recover the same gold-standard solution for a much cheaper computational cost.

42 ENGINEERING↗
DOE OSTI2017

Translationally symmetric extended MHD via Hamiltonian reduction: Energy-Casimir equilibria

The Hamiltonian structure of ideal translationally symmetric extended MHD (XMHD) is obtained by employing a method of Hamiltonian reduction on the three-dimensional noncanonical Poisson bracket of XMHD. The existence of the continuous spatial translation symmetry allows the introduction of Clebsch-like forms for the magnetic and velocity fields. Upon employing the chain rule for functional derivatives, the 3D Poisson bracket is reduced to its symmetric counterpart. The sets of symmetric Hall, Inertial, and extended MHD Casimir invariants are identified, and used to obtain energy-Casimir variational principles for generalized XMHD equilibrium equations with arbitrary macroscopic flows. The obtained set of generalized equations is cast into Grad-Shafranov-Bernoulli (GSB) type, and special cases are investigated: static plasmas, equilibria with longitudinal flows only, and Hall MHD equilibria, where the electron inertia is neglected. The barotropic Hall MHD equilibrium equations are derived as a limiting case of the XMHD GSB system, and a numerically computed equilibrium configuration is presented that shows the separation of ion-flow from electro-magnetic surfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1986

Research in computer science

Various graduate research activities in the field of computer science are reported. Among the topics discussed are: (1) failure probabilities in multi-version software; (2) Gaussian Elimination on parallel computers; (3) three dimensional Poisson solvers on parallel/vector computers; (4) automated task decomposition for multiple robot arms; (5) multi-color incomplete cholesky conjugate gradient methods on the Cyber 205; and (6) parallel implementation of iterative methods for solving linear equations.

Ortega, J. M.↗