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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Time integrator agnostic charge conserving finite element PIC

Developing particle-in-cell (PIC) methods using finite element basis sets, and without auxiliary divergence cleaning methods, was a longstanding problem until recently. It was shown that if consistent spatial basis functions are used, one can indeed create a methodology that was charge conserving, albeit using a leapfrog time stepping method. While this is a significant advance, leapfrog schemes are only conditionally stable and time step sizes are closely tied to the underlying mesh. Ideally, to take full advantage of advances in finite element methods (FEMs), one needs a charge conserving PIC methodology that is agnostic to the time stepping method. This is the principal contribution of this paper. In what follows, we shall develop this methodology, prove that both charge and Gauss’ laws are discretely satisfied at every time step, provide the necessary details to implement this methodology for both the wave equation FEM and Maxwell solver FEM, and finally demonstrate its efficacy on a suite of test problems. The method will be demonstrated by single particle evolution, non-neutral beams with space-charge, and adiabatic expansion of a neutral plasma, where the Debye length has been resolved, and real mass ratios are used.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Tusas: A fully implicit parallel approach for coupled phase-field equations

In this study, we develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of materials science, as microstructure formation during the solidification process plays a critical role in the properties and performance of the solid material. Our simulation approach consists of a finite element spatial discretization of the fully-coupled nonlinear system of partial differential equations at the microscale, which is treated implicitly in time with a preconditioned Jacobian-free Newton-Krylov method. The approach is algorithmically scalable as well as efficient due to an effective preconditioning strategy based on algebraic multigrid and block factorization. We implement this approach in the open-source Tusas framework, which is a general, flexible tool developed in C++ for solving coupled systems of nonlinear partial differential equations. The performance of our approach is analyzed in terms of algorithmic scalability and efficiency, while the computational performance of Tusas is presented in terms of parallel scalability and efficiency on emerging heterogeneous architectures. We demonstrate that modern algorithms, discretizations, and computational science, and heterogeneous hardware provide a robust route for predictive phase-field simulation of microstructure evolution during additive manufacturing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Modeling fission product diffusion in TRISO fuel particles with BISON

Diffusion of fission products in intact TRISO particles depends on particle geometry, fission product source rates, time, temperature, and temperature-dependent diffusion coefficients. Simulating this diffusion process requires models for source rates and diffusion coefficients, plus computation of the temperature field if not prescribed. In addition, simulation quality depends on discretization of the geometry, appropriate time stepping, and the accuracy of the solution method. In this paper, we explore the simulation of fission product diffusion in TRISO fuel particles using the finite element method via the fuel performance code Bison. Recent material model development has occurred in Bison for each material present in tri-structural isotropic (TRISO) fuel particles: the buffer, inner pyrolytic carbon, silicon carbide, and outer pyrolytic carbon layers, as well as the fuel kernel. Also, new mesh generation and fission product release fraction capabilities have been added. Diffusion capabilities are shown to converge to the correct solution via formal verification tests. A large number of code benchmarking problems are also given, with good results, showing that Bison’s computed release fractions closely match those of other software tools. Finally, a significant validation effort is detailed in which fission product release, measured as part of the AGR-1 capsule experiments, is compared to Bison outputs. Bison outputs compare very well to the experimental data and to PARFUME results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2015

2nd-Order CESE Results For C1.4: Vortex Transport by Uniform Flow

The Conservation Element and Solution Element (CESE) method was used as implemented in the NASA research code ez4d. The CESE method is a time accurate formulation with flux-conservation in both space and time. The method treats the discretized derivatives of space and time identically and while the 2nd-order accurate version was used, high-order versions exist, the 2nd-order accurate version was used. In regards to the ez4d code, it is an unstructured Navier-Stokes solver coded in C++ with serial and parallel versions available. As part of its architecture, ez4d has the capability to utilize multi-thread and Messaging Passage Interface (MPI) for parallel runs.

Space-time CE/SE method↗

NASA NTRS1992

Analysis of Large Quasistatic Deformations of Inelastic Solids by a New Stress Based Finite Element Method

A new hybrid stress finite element algorithm suitable for analyses of large quasistatic deformation of inelastic solids is presented. Principal variables in the formulation are the nominal stress rate and spin. The finite element equations which result are discrete versions of the equations of compatibility and angular momentum balance. Consistent reformulation of the constitutive equation and accurate and stable time integration of the stress are discussed at length. Examples which bring out the feasibility and performance of the algorithm conclude the work.

Reed, Kenneth W.↗

DOE OSTI2020

Optimization-based, property-preserving finite element methods for scalar advection equations and their connection to Algebraic Flux Correction

In this paper, we continue our efforts to exploit optimization and control ideas as a common foundation for the development of property-preserving numerical methods. Here we focus on a class of scalar advection equations whose solutions have fixed mass in a given Eulerian region and constant bounds in any Lagrangian volume. Our approach separates discretization of the equations from the preservation of their solution properties by treating the latter as optimization constraints. This relieves the discretization process from having to comply with additional restrictions and makes stability and accuracy the sole considerations in its design. A property-preserving solution is then sought as a state that minimizes the distance to an optimally accurate but not property-preserving target solution computed by the scheme, subject to constraints enforcing discrete proxies of the desired properties. Furthermore, we consider two such formulations in which the optimization variables are given by the nodal solution values and suitably defined nodal fluxes, respectively. A key result of the paper reveals that a standard Algebraic Flux Correction (AFC) scheme is a modified version of the second formulation obtained by shrinking its feasible set to a hypercube. In conclusion, we present numerical studies illustrating the optimization-based formulations and comparing them with AFC

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Virtual element approximations of the time-fractional nonlinear convection-diffusion equation on polygonal meshes

We extend the Virtual Element Method to a two-dimensional unsteady nonlinear convection-diffusion equation characterized by a fractional-order derivative with respect to the time variable. Our methodology is based on three fundamental technical components: a fractional version of the Grunwald-Letnikov approximation, discrete maximal regularity, and the regularity theory associated with non-linearity. We prove the method's well-posedness, i.e., the approximate solution's existence and uniqueness to the time-fractional convection-diffusion equation with a Lipschitz nonlinear source term. The fully discrete scheme inherently maintains stability and consistency by leveraging the discrete maximal regularity and the energy projection operator. The convergence in the L 2 -norm and H 1 -norm to various mesh configurations is validated by numerical results, underlining the practical effectiveness of the proposed method.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

A new flux-conserving numerical scheme for the steady, incompressible Navier-Stokes equations

This paper is concerned with the continued development of a new numerical method, the space-time solution element (STS) method, for solving conservation laws. The present work focuses on the two-dimensional, steady, incompressible Navier-Stokes equations. Using first an integral approach, and then a differential approach, the discrete flux conservation equations presented in a recent paper are rederived. Here a simpler method for determining the flux expressions at cell interfaces is given; a systematic and rigorous derivation of the conditions used to simulate the differential form of the governing conservation law(s) is provided; necessary and sufficient conditions for a discrete approximation to satisfy a conservation law in E2 are derived; and an estimate of the local truncation error is given. A specific scheme is then constructed for the solution of the thin airfoil boundary layer problem. Numerical results are presented which demonstrate the ability of the scheme to accurately resolve the developing boundary layer and wake regions using grids which are much coarser than those employed by other numerical methods. It is shown that ten cells in the cross-stream direction are sufficient to accurately resolve the developing airfoil boundary layer.

Scott, James R.↗

NASA NTRS1997

Discretization and Preconditioning Algorithms for the Euler and Navier-Stokes Equations on Unstructured Meshes

Several stabilized discretization procedures for conservation law equations on triangulated domains will be considered. Specifically, numerical schemes based on upwind finite volume, fluctuation splitting, Galerkin least-squares, and space discontinuous Galerkin discretization will be considered in detail. A standard energy analysis for several of these methods will be given via entropy symmetrization. Next, we will present some relatively new theoretical results concerning congruence relationships for left or right symmetrized equations. These results suggest new variants of existing FV, DG, GLS and FS methods which are computationally more efficient while retaining the pleasant theoretical properties achieved by entropy symmetrization. In addition, the task of Jacobian linearization of these schemes for use in Newton's method is greatly simplified owing to exploitation of exact symmetries which exist in the system. These variants have been implemented in the "ELF" library for which example calculations will be shown. The FV, FS and DG schemes also permit discrete maximum principle analysis and enforcement which greatly adds to the robustness of the methods. Some prevalent limiting strategies will be reviewed. Next, we consider embedding these nonlinear space discretizations into exact and inexact Newton solvers which are preconditioned using a nonoverlapping (Schur complement) domain decomposition technique. Elements of nonoverlapping domain decomposition for elliptic problems will be reviewed followed by the present extension to hyperbolic and elliptic-hyperbolic problems. Other issues of practical relevance such the meshing of geometries, code implementation, turbulence modeling, global convergence, etc. will be addressed as needed.

Barth, Timothy↗

NASA NTRS2004

Error Analysis for Discontinuous Galerkin Method for Parabolic Problems

In the proposal, the following three objectives are stated: (1) A p-version of the discontinuous Galerkin method for a one dimensional parabolic problem will be established. It should be recalled that the h-version in space was used for the discontinuous Galerkin method. An a priori error estimate as well as a posteriori estimate of this p-finite element discontinuous Galerkin method will be given. (2) The parameter alpha that describes the behavior double vertical line u(sub t)(t) double vertical line 2 was computed exactly. This was made feasible because of the explicitly specified initial condition. For practical heat transfer problems, the initial condition may have to be approximated. Also, if the parabolic problem is proposed on a multi-dimensional region, the parameter alpha, for most cases, would be difficult to compute exactly even in the case that the initial condition is known exactly. The second objective of this proposed research is to establish a method to estimate this parameter. This will be done by computing two discontinuous Galerkin approximate solutions at two different time steps starting from the initial time and use them to derive alpha. (3) The third objective is to consider the heat transfer problem over a two dimensional thin plate. The technique developed by Vogelius and Babuska will be used to establish a discontinuous Galerkin method in which the p-element will be used for through thickness approximation. This h-p finite element approach, that results in a dimensional reduction method, was used for elliptic problems, but the application appears new for the parabolic problem. The dimension reduction method will be discussed together with the time discretization method.

Kaneko, Hideaki↗

NASA NTRS2009

Adiabatic Shock Capturing in Perfect Gas Hypersonic Flows

This paper considers the streamline-upwind Petrov/Galerkin (SUPG) method applied to the compressible Euler and Navier-Stokes equations in conservation-variable form. The spatial discretization, including a modified approach for interpolating the inviscid flux terms in the SUPG finite element formulation, is briefly reviewed. Of particular interest is the behavior of the shock capturing operator, which is required to regularize the scheme in the presence of strong, shock-induced gradients. A standard shock capturing operator which has been widely used in previous studies by several authors is presented and discussed. Specific modifications are then made to this standard operator which are designed to produce a more physically consistent discretization in the presence of strong shock waves. The actual implementation of the term in a finite dimensional approximation is also discussed. The behavior of the standard and modified scheme is then compared for several supersonic/hypersonic flows. The modified shock capturing operator is found to preserve enthalpy in the inviscid portion of the flowfield substantially better than the standard operator.

Kirk, Benjamin S.↗

DOE OSTI2022

Computational Methods to Characterize Panel Loading Conditions for Accelerated Testing

Panel cracking and degradation due to wind loading are known to have a detrimental effect on power output. Recreating these damaging conditions in a controlled experimental setting requires an understanding of the loads being generated at the panel surface as a function of both wind speed, wind direction, and panel orientation. To better understand these relationships, a computational fluid dynamics (CFD) simulation package was constructed using an open-source Python library for solving partial differential equations with the finite element method. This CFD package allows the simulated wind speed and panel orientation of a multi-panel array to be easily changed and provides the capability to measure the traction forces at discrete points along the sun-facing and ground-facing surface of an interior panel residing in the wake of one or more upstream panels. A parameter exploration was performed in which the panel angle was varied in even increments from -70 deg to 70 deg and the wind speed was varied from 2 to 30 m/s. During post processing, the measured traction along the panel surface was averaged spatially and interpreted as a time-varying signal, where further processing of this signal yielded the root mean square amplitude and a characteristic frequency associated with the loading. This study found that higher wind speeds are generally associated with increased amplitude of loading and that the panel orientation angle can significantly exacerbate or mitigate this loading. These outcomes are presented along with current work on higher-fidelity verification simulations and recommendations for performing accelerated experimental testing.

loading↗

NASA NTRS1989

Control of the errors of discretization and idealization in finite element analysis

Understanding of the basic principles which control errors of discretization in finite element analysis has increased very substantially since 1980. The main milestones were: (1) development of the theoretical basis of p-extensions (1981); (2) understanding of the proper interplay between mesh design and assignment of polynomial degree to elements. Practical realization of exponential convergence rates, independently of the smoothness of the exact solution (1984); and (3) industrial experience with the new finite element technology known as the p- or hp-version of the finite element method: General Dynamics reported thirty- to forty-fold savings in terms of human time and large savings in computer time (1986). Lockheed reported favorably on their evaluation of error estimation and quality control capabilities of the p-version in industrial settings (1987). The gains in our understanding of how to control the errors of discretization represent only half of the control necessary to ensure that a numerical model is in fact an accurate representation of the corresponding physical system. Control of the errors of idealization is equally important. A brief overview of the main ideas of how to ensure the quality and reliability of mathematical models of structural systems is presented.

Szabo, Barna A.↗

DOE OSTI2025

Non-Hermitian quantum mechanics approach for extracting and emulating continuum physics based on bound-state-like calculations: Detailed description

Here, this work applies a reduced basis method to study the continuum physics of a finite quantum system—either few or many-body. Specifically, I develop reduced-order models, or emulators, for the underlying inhomogeneous Schrödinger equation and train the emulators against the equation's bound-state-like solutions at complex energies. The emulators rapidly and accurately interpolate and extrapolate the matrix elements of the Hamiltonian resolvent operator (Green's function) across a parameter space that includes both complex energy and other real-valued physical inputs in the Schrödinger equation. The spectra, discretized and compressed as the result of emulation, and the associated resolvent matrix elements (or amplitudes), have the defining characteristics of non-Hermitian quantum mechanics calculations, featuring complex eigenenergies with negative imaginary parts and branch cuts moved below the real axis in the complex energy plane. Therefore, one now has a method that extracts continuum physics from bound-state-like calculations and emulates those extractions in the input parameter space. Building on a prior Letter [Zhang, Phys. Rev. Lett. 135, 242501 (2025)], this article provides the full theoretical details, a comprehensive analysis of the method's performance, and a brief discussion of how it can be coupled with existing continuum approaches to perform emulations in their input parameter spaces.

ab initio calculations↗

NASA NTRS1995

The space-time solution element method: A new numerical approach for the Navier-Stokes equations

This paper is one of a series of papers describing the development of a new numerical method for the Navier-Stokes equations. Unlike conventional numerical methods, the current method concentrates on the discrete simulation of both the integral and differential forms of the Navier-Stokes equations. Conservation of mass, momentum, and energy in space-time is explicitly provided for through a rigorous enforcement of both the integral and differential forms of the governing conservation laws. Using local polynomial expansions to represent the discrete primitive variables on each cell, fluxes at cell interfaces are evaluated and balanced using exact functional expressions. No interpolation or flux limiters are required. Because of the generality of the current method, it applies equally to the steady and unsteady Navier-Stokes equations. In this paper, we generalize and extend the authors' 2-D, steady state implicit scheme. A general closure methodology is presented so that all terms up through a given order in the local expansions may be retained. The scheme is also extended to nonorthogonal Cartesian grids. Numerous flow fields are computed and results are compared with known solutions. The high accuracy of the scheme is demonstrated through its ability to accurately resolve developing boundary layers on coarse grids. Finally, we discuss applications of the current method to the unsteady Navier-Stokes equations.

Scott, James R.↗

DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗

DOE OSTI2020

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗

DOE OSTI2022

Stress-constrained topology optimization of lattice-like structures using component-wise reduced order models

We report lattice-like structures can provide a combination of high stiffness with light weight that is useful in many applications, but a resolved finite element mesh of such structures results in a computationally expensive discretization. This computational expense may be particularly burdensome in many-query applications, such as optimization. We develop a stress-constrained topology optimization method for lattice-like structures that uses component-wise reduced order models as a cheap surrogate, providing accurate computation of stress fields while greatly reducing run time relative to a full order model. We demonstrate the ability of our method to produce large reductions in mass while respecting a constraint on the maximum stress in a pair of test problems. The ROM methodology provides a speedup of about 150x in forward solves compared to full order static condensation and provides a relative error of less than 5% in the relaxed stress.

97 MATHEMATICS AND COMPUTING↗