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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 451 records · Page 25

High resolution viscous fingering simulation in miscible displacement using a p-adaptive discontinuous Galerkin method with algebraic multigrid preconditioner

High resolution simulation of viscous fingering can offer an accurate and detailed prediction for subsurface engineering processes involving fingering phenomena. The fully implicit discontinuous Galerkin (DG) method has been shown to be an accurate and stable method to model viscous fingering with high Peclet number and mobility ratio. In this study, we present two techniques to speedup large scale simulations of this kind. The first technique relies on a simple p-adaptive scheme in which high order basis functions are employed only in elements near the finger fronts where the concentration has a sharp change. As a result, the number of degrees of freedom is significantly reduced and the simulation yields almost identical results to the more expensive simulation with uniform high order elements throughout the mesh. The second technique for speedup involves improving the solver efficiency. We present an algebraic multigrid (AMG) preconditioner which allows the DG matrix to leverage the robust AMG preconditioner designed for the continuous Galerkin (CG) finite element method. The resulting preconditioner works effectively for fixed order DG as well as p-adaptive DG problems. Finally, with the improvements provided by the p-adaptivity and AMG preconditioning, we can perform high resolution three-dimensional viscous fingering simulations required for miscible displacement with high Peclet number and mobility ratio in greater detail than before for well injection problems.

97 MATHEMATICS AND COMPUTING↗

An adjoint-based optimization method for jointly inverting heterogeneous material properties and fault slip from earthquake surface deformation data

SUMMARY Analysis of tectonic and earthquake-cycle associated deformation of the crust can provide valuable insights into the underlying deformation processes including fault slip. How those processes are expressed at the surface depends on the lateral and depth variations of rock properties. The effect of such variations is often tested by forward models based on a priori geological or geophysical information. Here, we first develop a novel technique based on an open-source finite-element computational framework to invert geodetic constraints directly for heterogeneous media properties. We focus on the elastic, coseismic problem and seek to constrain variations in shear modulus and Poisson’s ratio, proxies for the effects of lithology and/or temperature and porous flow, respectively. The corresponding nonlinear inversion is implemented using adjoint-based optimization that efficiently reduces the cost function that includes the misfit between the calculated and observed displacements and a penalty term. We then extend our theoretical and numerical framework to simultaneously infer both heterogeneous Earth’s structure and fault slip from surface deformation. Based on a range of 2-D synthetic cases, we find that both model parameters can be satisfactorily estimated for the megathrust setting-inspired test problems considered. Within limits, this is the case even in the presence of noise and if the fault geometry is not perfectly known. Our method lays the foundation for a future reassessment of the information contained in increasingly data-rich settings, for example, geodetic GNSS constraints for large earthquakes such as the 2011 Tohoku-oki M9 event, or distributed deformation along plate boundaries as constrained from InSAR.

Geochemistry & Geophysics↗

skyline

skyline is a header-only C++ library for the direct solution of linear algebraic equations that are stored in skyline format. It is intended for medium-sized sparse problems with moderate bandwidth. This solution approach has historically been used for pressure network solvers and in some finite element codes. It was developed to replace legacy solver code included in the EnergyPlus building energy modeling software package, but is not limited to use by EnergyPlus.

DeGraw, Jason↗

Advanced Methods for Immersed Domain Multi-physics Computations

This is the final report on the project, and describes the main accomplishments in the development of the Shifted Boundary Method (SBM), a new computational framework for embedded/immersed computational mechanics applications.

97 MATHEMATICS AND COMPUTING↗

Study of the Printability, Microstructures, and Mechanical Performances of Laser Powder Bed Fusion Built Haynes 230

The nickel-based superalloy, Haynes 230 (H230), is widely used in high-temperature applications, e.g., heat exchangers, because of its excellent high-temperature mechanical properties and corrosion resistance. As of today, H230 is not yet in common use for 3D printing, i.e., metal additive manufacturing (AM), primarily because of its hot cracking tendency under fast solidification. The ability to additively fabricate components in H230 attracts many applications that require the additional advantages leveraged by adopting AM, e.g., higher design complexity and faster prototyping. In this study, we fabricated nearly fully dense H230 in a laser powder bed fusion (L-PBF) process through parameter optimization. The efforts revealed the optimal process space which could guide future fabrication of H230 in various metal powder bed fusion processes. The metallurgical analysis identified the cracking problem, which was resolved by increasing the pre-heat temperature from 80 °C to 200 °C. A finite element simulation suggested that the pre-heat temperature has limited impacts on the maximum stress experienced by each location during solidification. Additionally, the crack morphology and the microstructural features imply that solidification and liquation cracking are the more probable mechanisms. Both the room temperature tensile test and the creep tests under two conditions, (a) 760 °C and 100 MPa and (b) 816 °C and 121 MPa, confirmed that the AM H230 has properties comparable to its wrought counterpart. The fractography showed that the heat treatment (anneal at 1200 °C for 2 h, followed by water quench) balances the strength and the ductility, while the printing defects did not appreciably accelerate part failure.

14 SOLAR ENERGY↗

Implementation of CMFD Acceleration Scheme in PROTEUS-MOC

The PROTEUS-MOC code is a three-dimensional (3D) transport code, which is being developed at Argonne National Laboratory under the DOE-NE's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. It provides a fully consistent 3D discretization of the transport equation by combining the two-dimensional (2D) method of characteristics (MOC) for the planar direction with the discontinuous Galerkin method for the treatment of the axial variable. PROTEUS-MOC uses the unstructured finite element method (FEM) and thus allows the explicit representation of any extruded geometries. It also has a capability of massively parallel computation in energy group, angle, plane, and space using a top-level GMRES linear algebra solver. For parallel computation in space, it uses an unstructured domain decomposition by adapting METIS. The computational burden for direct heterogeneous core calculations based on unstructured geometries is excessive for practical reactor problems, and hence it is essential to implement an efficient acceleration scheme in PROTEUS-MOC. Recently, the coarse mesh finite difference (CMFD) method, which was originally applied to the nodal diffusion methods, has been successfully applied to the MOC transport solvers, resulting in a remarkable reduction in the number of fission source iterations. In addition, a modified CMFD method has been developed to overcome the limitation of the conventional CMFD that is applicable only to neutronics solvers with a conservative discretization. This CMFD method was derived to be consistent with the FEM, which is based on a nonconservative discretization. In this method, the neutron balance in each coarse mesh is enforced by introducing a pseudo absorption cross section (PAXS), and the well-established alternating solution process of CMFD and transport calculations is employed to accelerate source convergence. This modified CMFD acceleration scheme was adopted in PROTEUS-MOC to accelerate the fission source iteration. Pin-cell and assembly based CMFD schemes have been implemented by defining individual pin cells or assemblies as a coarse mesh. For this, an algorithm to map the finite elements to coarse meshes was developed, and the routines were developed to determine the coupling coefficients and PAXS of the CMFD equations from the transport solution. Preliminary performance tests were carried out using the C5G7 benchmark problem. This paper presents the main features of this CMFD acceleration scheme and the preliminary test results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Design Guidelines for Predicting Stress in Cemented Doublets Undergoing Temperature Change

This work explores quick predictive methods for calculating potentially risky stresses in cemented doublets underdoing temperature change that agree well with finite element analysis. We also provide guidelines for avoiding stress concentrations. Cemented doublets are ubiquitous in the optics world, but it is not always clear if they will perform as intended in a specific thermal environment due to excessive stress. The stress in the optic can cause debonding or even fracture. Yoder addressed this problem using analytical results from Chen and Nelson but also expressed some skepticism as to the accuracy and usefulness of those results. Closed-form analytical solutions are extremely useful when doing trade-off studies to see if a particular geometry or glass choice will cause stress problems. The problem of bonded materials undergoing temperature change is of great interest in the electronics industry, and improved analytical solutions are now available that address the issues raised by Yoder, and they have been validated using finite element analysis (FEA). But the newer solutions still have limitations. The analytical solutions presented here cannot predict stresses due to stress concentrations or singularities at the edge of the bondline—this still has to be done using FEA—although some advanced methods are available. Also, the existing analytical methods assume a flat interface between adjoining elements; they do not account for the effect of curvature. We find that most doublet failures start at the edges and involve debonding of the glass. Glass fracture is rare for doublets, accounting for less than 10% of the failures. This paper provides the reader with a general introduction to a large and dense body of literature in order to demystify the subject of temperature-induced glass bonding failures.

36 MATERIALS SCIENCE↗

A Discontinuous Petrov-Galerkin Methodology for Adaptive Solutions to the Incompressible Navier-Stokes Equations

The discontinuous Petrov-Galerkin methodology with optimal test functions (DPG) of Demkowicz and Gopalakrishnan [18, 20] guarantees the optimality of the solution in an energy norm, and provides several features facilitating adaptive schemes. Whereas Bubnov-Galerkin methods use identical trial and test spaces, Petrov-Galerkin methods allow these function spaces to differ. In DPG, test functions are computed on the fly and are chosen to realize the supremum in the inf-sup condition; the method is equivalent to a minimum residual method. For well-posed problems with sufficiently regular solutions, DPG can be shown to converge at optimal rates—the inf-sup constants governing the convergence are mesh-independent, and of the same order as those governing the continuous problem [48]. DPG also provides an accurate mechanism for measuring the error, and this can be used to drive adaptive mesh refinements. We employ DPG to solve the steady incompressible Navier-Stokes equations in two dimensions, building on previous work on the Stokes equations, and focusing particularly on the usefulness of the approach for automatic adaptivity starting from a coarse mesh. We apply our approach to a manufactured solution due to Kovasznay as well as the lid-driven cavity flow, backward-facing step, and flow past a cylinder problems.

adaptive finite elements↗

Design and convergence analysis of the conforming virtual element method for polyharmonic problems

In the recent years, there has been a tremendous interest to numerical methods that approximate partial differential equations (PDEs) on computational meshes with arbitrarily-shaped polygonal/polyhedral (polytopal, for short) elements. A nonexhaustive list of such methods include the Mimetic Finite Difference method [4, 9, 21, 24, 28, 33, 35, 62, 64–67], the Polygonal Finite Element Method [68, 73, 74], the polygonal Discontinuous Galerkin Finite Element Methods [5, 7, 8, 10, 13–15, 18, 36, 38, 39, 41, 50], the Hybridizable Discontinuous Galerkin and Hybrid High-Order Methods [46–48, 51], the Gradient Discretization method [49, 53, 54], the Finite Volume Method [52], and the BEM-based FEM [71]. An alternative approach that also proved to be very successful is provided by the Virtual Element method (VEM), which was originally proposed in [19] for the numerical treatment of second-order elliptic problems [43, 44], and readily extended to linear and nonlinear elasticity [22, 25, 56], plate bending problems [37], Cahn-Hilliard equation [3], Stokes equations [2], Laplace-Beltrami equation [55], Darcy-Brinkam equation [76], discrete topology optimization problems [6], fracture networks problems [29], eigenvalue problems [59, 75]. The mixed virtual element formulation was proposed in [20, 34]; the nonconforming Virtual element formulations was proposed for second-order elliptic problems in [16], and later extended to general advection-reaction-diffusion problems, Stokes equation, the biharmonic problems, the iegenvalue problem, and the Schrodinger equation in [11, 30, 42, 45, 58, 80]. The p- and hp-version of the VEM were developed in [26, 27] and efficient multigrid methods for the resulting linear system of equations in [12]. A posteriori error estimates can be found in [40].

97 MATHEMATICS AND COMPUTING↗

A high-order Shifted Interface Method for Lagrangian shock hydrodynamics

Here, we present a new method for two-material Lagrangian hydrodynamics, which combines the Shifted Interface Method (SIM) with a high-order Finite Element Method. Our approach relies on an exact (or sharp) material interface representation, that is, it uses the precise location of the material interface. The interface is represented by the zero level-set of a continuous high-order finite element function that moves with the material velocity. This strategy allows to evolve curved material interfaces inside curved elements. By reformulating the original interface problem over a surrogate (approximate) interface, located in proximity of the true interface, the SIM avoids cut cells and the associated problematic issues regarding implementation, numerical stability, and matrix conditioning. Accuracy is maintained by modifying the original interface conditions using Taylor expansions. We demonstrate the performance of the proposed algorithms on established numerical benchmarks in one, two and three dimensions.

97 MATHEMATICS AND COMPUTING↗

Sequential limiting in continuous and discontinuous Galerkin methods for the Euler equations

We present a new predictor-corrector approach to enforcing local maximum principles in piecewise-linear finite element schemes for the compressible Euler equations. The new element-based limiting strategy is suitable for continuous and discontinuous Galerkin methods alike. In contrast to synchronized limiting techniques for systems of conservation laws, we constrain the density, momentum, and total energy in a sequential manner which guarantees positivity preservation for the pressure and internal energy. After the density limiting step, the total energy and momentum gradients are adjusted to incorporate the irreversible effect of density changes. Antidiffusive corrections to bounds-compatible low-order approximations are limited to satisfy inequality constraints for the specific total and kinetic energy. An accuracy-preserving smoothness indicator is introduced to gradually adjust lower bounds for the element-based correction factors. The employed smoothness criterion is based on a Hessian determinant test for the density. Finally, a numerical study is performed for test problems with smooth and discontinuous solutions.

97 MATHEMATICS AND COMPUTING↗

Numerical investigation of fast-wave propagation and radio-frequency sheath interaction with a shaped tokamak wall

Interactions between propagating fast waves and radio-frequency (RF) sheaths in the ion cyclotron range of frequencies are numerically investigated based on a cold fluid plasma model coupled with a sheath boundary condition. In this two-dimensional study, the capability of the finite element code rfSOL, which was developed in previous numerical work, is extended to analyze self-consistent RF sheath-plasma interaction problems in a tokamak with a non-circular cross-section. It is found that a large sheath voltage is generated near the edges of the limiter-shaped deformation as a result of the conversion from fast to slow waves on the sheaths. The sheath voltage associated with this conversion is particularly significant in the localized region where the contact angle between the magnetic field line and the conducting wall varies rapidly along the curved sheath surface, which is consistent with the results in previous one-dimensional theoretical work. The dependences of the RF sheaths on various parameters in plasma such as the toroidal wavenumber, edge plasma density, and the degree of the RF wave absorption in the core region are also examined in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The Shifted Interface Method: A flexible approach to embedded interface computations

We propose a new embedded finite element method to simulate partial differential equations over domains with internal interfaces. Our approach belongs to the family of surrogate/approximate interface methods and relies on the idea of shifting the location and value of jump interface conditions. This choice has the goal of preserving optimal convergence rates while avoiding small cut cells and related problematic issues, typical of traditional embedded methods. The proposed approach is accurate, robust, efficient, and simple to implement. We apply this concept to internal interface computations in the context of the mixed Poisson problem, also known as the Darcy flow problem. An extensive set of numerical tests is provided to demonstrate the performance of the proposed approach.

42 ENGINEERING↗

An Advanced One-Dimensional Finite Element Model for Incompressible Thermally Expandable Flow

Here, this paper provides an overview of a new one-dimensional finite element flow model for incompressible but thermally expandable flow. The flow model was developed for use in system analysis tools for whole-plant safety analysis of sodium fast reactors. Although the pressure-based formulation was implemented, the use of integral equations in the conservative form ensured the conservation laws of the fluid. A stabilization scheme based on streamline-upwind/Petrov-Galerkin and pressure-stabilizing/Petrov-Galerkin formulations is also introduced. The flow model and its implementation have been verified by many test problems, including density wave propagation, steep gradient problems, discharging between tanks, and the conjugate heat transfer in a heat exchanger.

42 ENGINEERING↗

Matrix-free subcell residual distribution for Bernstein finite element discretizations of linear advection equations

In this work, we introduce a new residual distribution (RD) framework for the design of bound-preserving high-resolution finite element schemes. The continuous and discontinuous Galerkin discretizations of the linear advection equation are modified to construct local extremum diminishing (LED) approximations. To that end, we perform mass lumping and redistribute the element residuals in a manner which guarantees the LED property. The hierarchical correction procedure for high-order Bernstein finite element discretizations involves localization to subcells and definition of bound-preserving weights for subcell contributions. Using strong stability preserving (SSP) Runge–Kutta methods for time integration, we prove the validity of discrete maximum principles under CFL-like time step restrictions. The low-order version of our method has roughly the same accuracy as the one derived from a piecewise (multi)-linear approximation on a submesh with the same nodal points. In high-order extensions, we use an element-based flux-corrected transport (FCT) algorithm which can be interpreted as a nonlinear RD scheme. The proposed LED corrections are tailor-made for matrix-free implementations which avoid the rapidly growing cost of matrix assembly for high-order Bernstein elements. The results for 1D, 2D, and 3D test problems compare favorably to those obtained with the best matrix-based approaches.

97 MATHEMATICS AND COMPUTING↗

A time-parallel method for the solution of PDE-constrained optimization problems

We study a time-parallel approach to solving quadratic optimization problems with linear time-dependent partial differential equation (PDE) constraints. These problems arise in formulations of optimal control, optimal design and inverse problems that are governed by parabolic PDE models. They may also arise as subproblems in algorithms for the solution of optimization problems with nonlinear time-dependent PDE constraints, e.g., in sequential quadratic programming methods. We apply a piecewise linear finite element discretization in space to the PDE constraint, followed by the Crank-Nicolson discretization in time. The objective function is discretized using finite elements in space and the trapezoidal rule in time. At this point in the discretization, auxiliary state variables are introduced at each discrete time interval, with the goal to enable: (i) a decoupling in time; and (ii) a fixed-point iteration to recover the solution of the discrete optimality system. The fixed-point iterative schemes can be used either as preconditioners for Krylov subspace methods or as smoothers for multigrid (in time) schemes. We present promising numerical results for both use cases.

97 MATHEMATICS AND COMPUTING↗

A Monte Carlo Rectangle Packing Algorithm for Identifying Likely Spatial Distributions of Final Closure Cap Subsidence in the E-Area Low-Level Waste Facility

A Monte Carlo rectangle packing algorithm, summarized in Figure ES-1, has been developed to provide insights into the likely spatial distribution of subsided areas or holes in the final closure cap for the E-Area Low-Level Waste Facility (ELLWF) resulting from the placement of non-crushable waste containers within slit and engineered trench disposal units. Using historical records provided by Solid Waste Management as an indicator of future waste streams, a probability distribution of unique waste containers was constructed, and Monte Carlo sampling was used to sequentially select waste containers for placement in a rectangular region bounded by the disposal unit footprint. Within this Monte Carlo approach, the probability of any container type being selected is weighted by the fractional abundance relative to all other container types. For each Monte Carlo realization, the frequency of non-crushable waste containers appearing at each location on a spatially discretized mesh is updated. After many realizations, the location(s) with the highest frequencies of non-crushable waste containers are regarded as the most likely locations to experience subsidence (i.e., for a hole to form). Utilizing this approach has enabled the down-selection of a computationally intractable set of subsidence hole combinations to be explored in three-dimensional finite element groundwater flow and contaminant transport models. Such an approach can be applied to a number of different packaging problems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

EEL: A MOOSE-based Application for 3D Electro-Chemo-Thermo-Mechanical Modeling of Solid-State Batteries

This report describes a tool for three dimensional, high fidelity, coupled electro-chemo-thermo-mechanical modeling of solid-state batteries. A complete version of the tool is available as open source software at https://github.com/hugary1995/eel.git. The theoretical framework of the tool revolves around an inf-sup statement on a total potential, comprising the Helmholtz free energy, the electrical kinetic potential, the chemical potential, the Fourier potential, the chemical reaction potential, and the external power expenditure. The tool uses the finite element framework of Multiphysics Object-Oriented Simulation Environment (MOOSE) and a variational formulation to solve the boundary value problem for solid-state battery incorporating the full set of multiphysics couplings. The variational formulation also enables a modular software architecture for the tool so additional physics can be easily included by specifying the new contribution to the total potential. The report discusses several method of manufactured solutions that were used to verify the implementation of different physics and the Butler-Volmer reaction kinetics at the electrolyte-electrode interface. Finally, the report discusses results from complete charge/discharge simulations of a quasi-1D and a 3D solid-state battery.

25 ENERGY STORAGE↗