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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Generalized Stress Inversion Approach With Application to Residual Stress Estimation

In this work develop a generalized stress inversion technique (or the generalized inversion method) capable of recovering stresses in linear elastic bodies subjected to arbitrary cuts. Specifically, given a set of displacement measurements found experimentally from digital image correlation (DIC), we formulate a stress estimation inverse problem as a partial differential equation-constrained optimization problem. We use gradient-based optimization methods, and we accordingly derive the necessary gradient and Hessian information in a matrix-free form to allow for parallel, large-scale operations. By using a combination of finite elements, DIC, and a matrix-free optimization framework, the generalized inversion method can be used on any arbitrary geometry, provided that the DIC camera can view a sufficient part of the surface. We present numerical simulations and experiments, and we demonstrate that the generalized inversion method can be applied to estimate residual stress.

42 ENGINEERING↗
DOE OSTI2023

Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework

The lithium-ion battery (LIB) field is moving towards the direction of investigating spatially resolved physical phenomena in the 3D porous microstructure of electrodes. These pore-scale simulations give new insights into the local dynamics of lithiation/de-lithiation and charge transport, Nevertheless, the computational time of these simulations limits the integration of these models in optimization workflows of cycling conditions or electrode manufacturing processes. Machine learning models present a way of assessing in real-time the performance of materials. While several successful techniques for replicating simulations with machine learning have been proposed, this case study presents a more demanding problem, due to the necessity of understanding the behavior of heterogeneous 3D local data, as it evolves in time: this poses both a scientific and a technical challenge. To this end, we propose an autoregressive multiscale convolutional neural network model to predict relevant quantities at the pore-scale in the solid phase: the lithium concentration (in the active material) and potential (in the active material and carbon binder). Here, these are ultimately used to reconstruct the battery discharge curve. 3D images of the electrode microstructures are the input to the network, trained with a dataset of finite element method simulations to predict the discharge behavior of the cathode side in lithium ion batteries. We propose this machine learning model as a proof-of-concept of the applicability of multiscale networks for time-dependent physics problems. The trained model exhibits very high accuracy (with errors lower than 2 %) in forecasting the discharge behavior of new unseen cathodes.

25 ENERGY STORAGE↗
DOE OSTI2023

Simulating Sea-Ice Deformation in Viscous-Plastic Sea-Ice Models With CD-Grids

Linear kinematic features (LKFs) are found everywhere in the Arctic sea-ice cover. They are strongly localized deformations often associated with the formation of leads and pressure ridges. In viscous-plastic (VP) sea-ice models, the simulation of LKFs depends on several factors such as the grid resolution, the numerical solver convergence, and the placement of the variables on the mesh. In this study, we compare two recently proposed discretization with a CD-grid placement with respect to their ability to reproduce LKFs. The first (CD1) is based on a nonconforming finite element discretization, whereas the second (CD2) uses a conforming subgrid discretization. To analyze their resolution properties, we evaluate runs from different models (e.g., FESOM, MPAS) on a benchmark problem using quadrilateral, hexagonal and triangular meshes. Our findings show that the CD1 setup simulates more deformation structure than the CD2 setup. This highlights the importance of the type of spatial discretization for the simulation of LKFs. Due to the higher number of degrees of freedom, both CD-grids resolve more LKFs than traditional A, B, and C-grids at fixed mesh level. This is an advantage of the CD-grid approach, as high spatial mesh resolution is needed in VP sea-ice models to simulate LKFs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Numerical analysis of sandwich beam with corrugated core under three-point bending

The strength problem of sandwich beam with corrugated core under three-point bending is presented.The beam are made of steel and formed by three mutually orthogonal corrugated layers. The finite element analysis (FEA) of the sandwich beam is performed with the use of the FEM system - ABAQUS. The relationship between the applied load and deflection in three-point bending is considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A mathematical model of the passage of an asteroid-comet body through the Earth’s atmosphere

In the paper, a mathematical model and a numerical algorithm are proposed for modeling the complex of phenomena which accompany the passage of a friable asteroid-comet body through the Earth’s atmosphere: the material ablation, the dissociation of molecules, and the radiation. The proposed model is constructed on the basis of the Navier-Stokes equations for viscous heat-conducting gas with an additional equation for the motion and propagation of a friable lumpy-dust material in air. The energy equation is modified for the relation between two its kinds: the usual energy of the translation of molecules (which defines the temperature and pressure) and the combined energy of their rotation, oscillation, electronic excitation, dissociation, and radiation. For the mathematical model of atmosphere, the distribution of density, pressure, and temperature in height is taken as for the standard atmosphere. An asteroid-comet body is taken initially as a round body consisting of a friable lumpy-dust material with corresponding density and significant viscosity which far exceed those for the atmosphere gas. A numerical algorithm is proposed for solving the initial-boundary problem for the extended system of Navier-Stokes equations. The algorithm is the combination of the semi-Lagrangian approximation for Lagrange transport derivatives and the conforming finite element method for other terms. The implementation of these approaches is illustrated by a numerical example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2024

A simplified all-frequency stable formulation with an implicit Coulomb gauge

A potential-based finite element formulation has been developed in the past to circumvent the low-frequency breakdown issues commonly encountered in electromagnetic (EM) simulations of low-frequency and multiscale problems. In this formulation, the magnetic vector and electric scalar potentials have been employed to express the electric field and magnetic flux, leading to a set of two equations that represents all four Maxwell’s equations and the current continuity equation. To enforce the Coulomb gauge, an auxiliary potential has been introduced, which results in a total of three equations to be solved simultaneously. To reduce the number of equations and unknowns needed in a simulation, a simplified formulation is proposed in this paper to enforce the Coulomb gauge implicitly without the need for the auxiliary potential. A numerical example is given to demonstrate the accuracy of the proposed formulation.

Mekonnen, Minyechil↗
DOE OSTI2018

Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

Quantum mechanical calculations require the repeated solution of a Schrödinger equation for the wavefunctions of the system, from which materials properties follow. Recent work has shown the effectiveness of enriched finite element type Galerkin methods at significantly reducing the degrees of freedom required to obtain accurate solutions. However, time to solution has been adversely affected by the need to solve a generalized rather than standard eigenvalue problem and the ill-conditioning of associated system matrices. In this work, we address both issues by proposing a stable and efficient orbital-enriched partition of unity method to solve the Schrödinger boundary-value problem in a parallelepiped unit cell subject to Bloch-periodic boundary conditions. In the proposed partition of unity method, the three-dimensional domain is covered by overlapping patches, with a compactly-supported weight function associated with each patch. A key ingredient in our approach is the use of non-negative weight functions that possess the flat-top property, i.e., each weight function is identically equal to unity over some finite subset of its support. This flat-top property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use $p$th degree orthogonal (Legendre) polynomials that ensure $p$th order completeness, and in addition include eigenfunctions of the radial Schrödinger equation. Furthermore, we adopt a variational lumping approach to construct a (block-)diagonal overlap matrix that yields a standard eigenvalue problem for which there exist efficient eigensolvers. The accuracy, stability, and efficiency of the proposed method is demonstrated for the Schrödinger equation with a harmonic potential as well as a localized Gaussian potential. In conclusion, we show that the proposed approach delivers optimal rates of convergence in the energy, and the use of orbital enrichment significantly reduces the number of degrees of freedom for a given desired accuracy in the energy eigenvalues while the stability of the enriched approach is fully maintained.

42 ENGINEERING↗
DOE OSTI2018

Semi-analytical sensitivity analysis for nonlinear transient problems

Efficient analytical sensitivity computations are essential elements of gradient-based optimization schemes; however, they can be difficult to implement. This implementation issue is often resolved by adopting the semi-analytical method which exhibits the efficiency of the analytical methods and the ease of implementation of the finite difference method. However, care must be taken as semi-analytical sensitivities may exhibit errors due to truncation and round-off. Additional errors are introduced if the convergence tolerance of the primal analysis is not sufficiently small. This paper gives a general overview and some new developments of the analytical and semi-analytical sensitivity analyses for nonlinear steady-state, transient, and dynamic problems. We discuss the restrictive assumptions, accuracy, and consistency of these methods. Both adjoint and direct differentiation methods are studied. Numerical examples are provided.

42 ENGINEERING↗
DOE OSTI2019

Hybrid super homogenization and discontinuity factor method for continuous finite element diffusion

This paper presents a novel homogenization equivalence technique aiming to simultaneously leveragethe simplicity of the Super Homogenization (SPH) method to reproduce reference reaction rates andthe ability to preserve reference leakage rates at desired surfaces through Discontinuity Factors (DF).The need for this new class of methods arises from the inability of the current state-of-the-art SPH technology to properly reproduce the reactor multiplication factor for problems with significant leakage. This work shows that this defect lies in the use of normalization factors in the SPH algorithm: while they are necessary with purely reflecting problems to ensure uniqueness of the solution, they introduce homogenization inconsistencies if at least one vacuum boundary condition is present. Two solutions to this problem are presented in this work: (i) to simply remove the normalization factor or (ii) to introduce additional degrees of freedom in the form of DFs in such a way that the normalization factors can still constrain the problem. While the former clearly offers unrivaled simplicity and can lead to very satisfactory results for leakage-dominated cores or if spatial restriction of the SPH regions is applied – as demonstrated for the High Temperature Test Reactor, the latter is more robust and does not require to scale the fission terms with the reference eigenvalue.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Evaluation of CFD Methods for Simulation of Two-Phase Boiling Flow Phenomena in a Helical Coil Steam Generator

The U.S. Department of Energy, Office of Nuclear Energy charges participants in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program with the development of advanced modeling and simulation capabilities that can be used to address design, performance and safety challenges in the development and deployment of advanced reactor technology. The NEAMS has established a high impact problem (HIP) team to demonstrate the applicability of these tools to identification and mitigation of sources of steam generator flow induced vibration (SGFIV). The SGFIV HIP team is working to evaluate vibration sources in an advanced helical coil steam generator using computational fluid dynamics (CFD) simulations of the turbulent primary coolant flow over the outside of the tubes and CFD simulations of the turbulent multiphase boiling secondary coolant flow inside the tubes integrated with high resolution finite element method assessments of the tubes and their associated structural supports. This report summarizes the demonstration of a methodology for the multiphase boiling flow analysis inside the helical coil steam generator tube. A helical coil steam generator configuration has been defined based on the experiments completed by Polytecnico di Milano in the SIET helical coil steam generator tube facility. Simulations of the defined problem have been completed using the Eulerian-Eulerian multi-fluid modeling capabilities of the commercial CFD code STAR-CCM+. Simulations suggest that the two phases will quickly stratify in the slightly inclined pipe of the helical coil steam generator. These results have been successfully benchmarked against both empirical correlations for pressure drop and simulations using an alternate CFD methodology, the dispersed phase mixture modeling capabilities of the open source CFD code Nek5000.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Pn-FEM Method for Solving the First-Order Neutron Transport Equation

A deterministic method was investigated and developed for the photon-neutron transport calculation for fusion reactor blanket. Firstly, considering the fact that the second order transport equation cannot describe void region accurately due to the appearance of zero total cross section in the denominator, the first order equation was selected as the starting point of the solution. The angular discretization uses the spherical harmonics (Pn) method. Although discrete ordinates (Sn) method has been most commonly applied due to its efficiency, it suffers from the ray effect. To describe unstructured geometry, the finite element method was used to discrete spatial variable. It is well known that Bubnov-Galerkin discretization of the first-order equation is inappropriate which will create oscillations. To obtain robust solutions, Petrov- Galerkin methods have been developed such as the Streamline-Upwind Petrov-Galerkin (SUPG) method and the Generalized Least-Squares (GLS) method. These methods require a stabilization term added to its test functions, which will incur additional computational cost. Another finite element formulation that usually used for first order equation is the Discontinuous-Galerkin (DG) method. In this method, each element has a unique and separate set of basis function. Then the adjacent elements can be connected by using the in-coming flux. Its main drawback is the number of unknowns, much larger than Continuous-Galerkin (CG) method. The Sub-Grid Scale (SGS) finite element method combines the advantages of CG and DG methods together. It inserts the DG method in each element to correct the CG solution, and provides numerically stable solution of first-order equation without increasing the number of unknowns. The boundary conditions and interface conditions for Pn method is a hard nut to crack. We use Riemann method to deal with this problem. It decomposes the neutron angular flux into in-coming and out-going information through an interface, and applies boundary condition to the in-coming one. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A higher-order finite element reactive transport model for unstructured and fractured grids

Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.

58 GEOSCIENCES↗
DOE OSTI2017

Modeling the Effect of Glass Microballoon (GMB) Volume Fraction on Behavior of Sylgard/GMB Composites.

This work was done to support customer questions about whether a Sylgard/Glass Microballoon (GMB) potting material in current use could be replaced with pure Sylgard and if this would significantly change stresses imparted to internal components under thermal cycling conditions. To address these questions, we provide micromechanics analysis of Sylgard/GMB materials using both analytic composite theory and finite element simulations to better understand the role of the GMB volume fraction in determining thermal expansion coefficient, elastic constants, and behavior in both confined and unconfined compression boundary value problems. A key finding is that damage accumulation in the material from breakage of GMBs significantly limits the global stress magnitude and results in a plateau stress behavior over large ranges of compressive strain. The magnitude of this plateau stress is reduced with higher volume fractions of GMBs. This effect is particularly pronounced in confined compression, which we estimate bears the most similarity to the application of interest. This stress-limiting damage mechanism is not present in pure Sylgard, however, and the result is much higher stresses under confined compression. Thus, we recommend that some volume fraction greater than 10% GMBs be used for confined deformation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ceramic nuclear fuel fracture modeling with the extended finite element method

Ceramic fuel pellets used in nuclear light water reactors experience significant fracture due to the high thermal gradients experienced under normal operating conditions. This has important effects on the performance of the fuel system. Because of this, a realistic, physically based fracture modeling capability is essential to predict fuel behavior in a wide variety of normal and off-normal conditions. The extended finite element method (X-FEM) is a powerful method to represent arbitrary propagating discrete cracks in finite element models, and has many characteristics that make it attractive for nuclear fuel performance analysis. This paper describes the implementation of X-FEM in a multiphysics fuel performance code and presents applications of that capability. These applications include several thermal mechanics fracture benchmark problems, which demonstrate the accuracy of this approach. It also includes application of this capability to study nuclear fuel fracture, both on stationary and propagating cracks. The study on stationary cracks shows the effects that varying the number of radial cracks and the length of those cracks have on the energy release rate. Here, the propagating crack case demonstrates random initiation and subsequent propagation of interacting thermally induced cracks during an initial ramp to full power with fresh fuel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

M-Adapting Low Order Mimetic Finite Differences for Dielectric Interface Problems

We consider a problem of reducing numerical dispersion for electromagnetic wave in the domain with two materials separated by a at interface in 2D with a factor of two di erence in wave speed. The computational mesh in the homogeneous parts of the domain away from the interface consists of square elements. Here the method construction is based on m-adaptation construction in homogeneous domain that leads to fourth-order numerical dispersion (vs. second order in non-optimized method). The size of the elements in two domains also di ers by a factor of two, so as to preserve the same value of Courant number in each. Near the interface where two meshes merge the mesh with larger elements consists of degenerate pentagons. We demonstrate that prior to m-adaptation the accuracy of the method falls from second to rst due to breaking of symmetry in the mesh. Next we develop m-adaptation framework for the interface region and devise an optimization criteria. We prove that for the interface problem m-adaptation cannot produce increase in method accuracy. This is in contrast to homogeneous medium where m-adaptation can increase accuracy by two orders.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A Non-perturbative Approach to Computing Seismic Normal Modes in Rotating Planets

In this work, a continuous Galerkin method based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core using a polynomial filtering eigensolver. The relevant elastic-gravitational system of equations, including the Coriolis force, is subjected to a mixed finite-element method, while self-gravitation is accounted for with the fast multipole method. Our discretization utilizes fully unstructured tetrahedral meshes for both solid and fluid regions. The relevant eigenvalue problem is solved by a combination of several highly parallel and computationally efficient methods. We validate our three-dimensional results in the non-rotating case using analytical results for constant elastic balls, as well as numerical results for an isotropic Earth model from standard “radial” algorithms. We also validate the computations in the rotating case, but only in the slowly-rotating regime where perturbation theory applies, because no other independent algorithms are available in the general case. The algorithm and code are used to compute the point spectra of eigenfrequencies in several Earth and Mars models studying the effects of heterogeneity on a large range of scales.

58 GEOSCIENCES↗