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At least 235 records · Page 13

Finite element methodology for transient conduction/forced-convection thermal analysis

Finite element methodology for steady state thermal analysis of convectively cooled structures has been extended for transient analysis. The finite elements are based on representing the fluid passages by fluid bulk-temperature nodes and fluid-solid interface nodes. The formulation of the finite element equations for a typical flow passage is based on the weighted residual method with upwind weighting functions. Computer implementation of the convective finite element methodology using explicit and implicit time integration algorithms is described. Accuracy and efficiency of the methodology is evaluated by comparisons with analytical solutions and finite-difference lumped-parameter analyses. The comparative analyses demonstrate that finite element conduction/conduction methodology may be used to predict transient temperatures with an accuracy equal or superior to the lumped-parameter finite-difference method.

Thornton, E. A.↗

Evaluation of finite element formulations for transient conduction forced-convection analysis

Conventional versus upwind convective finite elements, and lumped versus consistent formulations for practical conduction/forced convection analysis are evaluated on the basis of numerical studies, with finite element and finite difference lumped-parameter temperatures compared to closed-form analytical solutions for convection problems. Attention is given to two practical combined conduction and forced convection applications, stressing that the finite element method, showing superior accuracy, is competitive with the finite difference lumped-parameter method. Also considered are the computational time savings offered by the zero capacitance nodes procedure and comparative finite element and finite difference lumped-parameter computer times. The present study has reference to the design of actively cooled engine and airframe structures for hypersonic flight.

Thornton, E. A.↗

Coupled finite-difference/finite-element approach for wing-body aeroelasticity

Computational methods using finite-difference approaches for fluids and finite-element approaches for structures have individually advanced to solve almost full-aircraft configurations. However, coupled approaches to solve fluid/structural interaction problems are still in their early stages of development, particularly for complex geometries using complete equations such as the Euler/Navier-Stokes equations. Earlier work demonstrated the success of coupling finite-difference and finite-element methods for simple wing configurations using the Euler/Navier-Stokes equations. In this paper, the same approach is extended for general wing-body configurations. The structural properties are represented by beam-type finite elements. The flow is modeled using the Euler/Navier-Stokes equations. A general procedure to fully couple structural finite-element boundary conditions with fluid finite-difference boundary conditions is developed for wing-body configurations. Computations are made using moving grids that adapt to wing-body structural deformations. Results are illustrated for a typical wing-body configuration.

Guruswamy, Guru P.↗

Experiments with explicit filtering for LES using a finite-difference method

The equations for large-eddy simulation (LES) are derived formally by applying a spatial filter to the Navier-Stokes equations. The filter width as well as the details of the filter shape are free parameters in LES, and these can be used both to control the effective resolution of the simulation and to establish the relative importance of different portions of the resolved spectrum. An analogous, but less well justified, approach to filtering is more or less universally used in conjunction with LES using finite-difference methods. In this approach, the finite support provided by the computational mesh as well as the wavenumber-dependent truncation errors associated with the finite-difference operators are assumed to define the filter operation. This approach has the advantage that it is also 'automatic' in the sense that no explicit filtering: operations need to be performed. While it is certainly convenient to avoid the explicit filtering operation, there are some practical considerations associated with finite-difference methods that favor the use of an explicit filter. Foremost among these considerations is the issue of truncation error. All finite-difference approximations have an associated truncation error that increases with increasing wavenumber. These errors can be quite severe for the smallest resolved scales, and these errors will interfere with the dynamics of the small eddies if no corrective action is taken. Years of experience at CTR with a second-order finite-difference scheme for high Reynolds number LES has repeatedly indicated that truncation errors must be minimized in order to obtain acceptable simulation results. While the potential advantages of explicit filtering are rather clear, there is a significant cost associated with its implementation. In particular, explicit filtering reduces the effective resolution of the simulation compared with that afforded by the mesh. The resolution requirements for LES are usually set by the need to capture most of the energy-containing eddies, and if explicit filtering is used, the mesh must be enlarged so that these motions are passed by the filter. Given the high cost of explicit filtering, the following interesting question arises. Since the mesh must be expanded in order to perform the explicit filter, might it be better to take advantage of the increased resolution and simply perform an unfiltered simulation on the larger mesh? The cost of the two approaches is roughly the same, but the philosophy is rather different. In the filtered simulation, resolution is sacrificed in order to minimize the various forms of numerical error. In the unfiltered simulation, the errors are left intact, but they are concentrated at very small scales that could be dynamically unimportant from a LES perspective. Very little is known about this tradeoff and the objective of this work is to study this relationship in high Reynolds number channel flow simulations using a second-order finite-difference method.

Lund, T. S.↗

Modeling Progressive Failure of Bonded Joints Using a Single Joint Finite Element

Enhanced finite elements are elements with an embedded analytical solution which can capture detailed local fields, enabling more efficient, mesh-independent finite element analysis. In the present study, an enhanced finite element is applied to generate a general framework capable of modeling an array of joint types. The joint field equations are derived using the principle of minimum potential energy, and the resulting solutions for the displacement fields are used to generate shape functions and a stiffness matrix for a single joint finite element. This single finite element thus captures the detailed stress and strain fields within the bonded joint, but it can function within a broader structural finite element model. The costs associated with a fine mesh of the joint can thus be avoided while still obtaining a detailed solution for the joint. Additionally, the capability to model non-linear adhesive constitutive behavior has been included within the method, and progressive failure of the adhesive can be modeled by using a strain-based failure criteria and re-sizing the joint as the adhesive fails. Results of the model compare favorably with experimental and finite element results.

Stapleton, Scott E.↗

Stabilized Finite Elements in FUN3D

A Streamlined Upwind Petrov-Galerkin (SUPG) stabilized finite-element discretization has been implemented as a library into the FUN3D unstructured-grid flow solver. Motivation for the selection of this methodology is given, details of the implementation are provided, and the discretization for the interior scheme is verified for linear and quadratic elements by using the method of manufactured solutions. A methodology is also described for capturing shocks, and simulation results are compared to the finite-volume formulation that is currently the primary method employed for routine engineering applications. The finite-element methodology is demonstrated to be more accurate than the finite-volume technology, particularly on tetrahedral meshes where the solutions obtained using the finite-volume scheme can suffer from adverse effects caused by bias in the grid. Although no effort has been made to date to optimize computational efficiency, the finite-element scheme is competitive with the finite-volume scheme in terms of computer time to reach convergence.

Anderson, W. Kyle↗

Finite-size effects in periodic coupled cluster calculations

Here, we provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Given exact Hartree-Fock orbitals and their corresponding orbital energies, we demonstrate that the correlation energy obtained from the approximate CCD method, after a finite number of fixed-point iterations over the amplitude equation, exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Here $N_k$ is the number of discretization points in the Brillouin zone and characterizes the system size. Under additional assumptions ensuring the convergence of the fixed-point iterations, we demonstrate that the CCD correlation energy also exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Our analysis shows that the dominant error lies in the coupled cluster amplitude calculation, and the convergence of the finite-size error in energy calculation can be boosted to $\mathcal{O}(N^{-1}_k)$ with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order Møller-Plesset perturbation theory (MP3) for periodic systems.

97 MATHEMATICS AND COMPUTING↗

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗

Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory

Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and rigorous analysis of the finite-size error in the Hartree-Fock theory (HF) and the second order Møller-Plesset perturbation theory (MP2), which are the simplest wavefunction based method, and the simplest post-Hartree-Fock method, respectively. Such calculations can be viewed as a multi-dimensional integral discretized with certain trapezoidal rules. Due to the Coulomb singularity, the integrand has many points of discontinuity in general, and standard error analysis based on the Euler-Maclaurin formula gives overly pessimistic results. The lack of analytic understanding of finite-size errors also impedes the development of effective finite-size correction schemes. We propose a unified analysis to obtain sharp convergence rates of finite-size errors for the periodic HF and MP2 theories. Our main technical advancement is a generalization of the result of Lyness [Math. Comp. 30 (1976), pp. 1–23] for obtaining sharp convergence rates of the trapezoidal rule for a class of non-smooth integrands. Our result is applicable to three-dimensional bulk systems as well as low dimensional systems (such as nanowires and 2D materials). Our unified analysis also allows us to prove the effectiveness of the Madelung-constant correction to the Fock exchange energy, and the effectiveness of a recently proposed staggered mesh method for periodic MP2 calculations (see X. Xing, X. Li, and L. Lin [J. Chem. Theory Comput. 17 (2021), pp. 4733–4745]). In conclusion, our analysis connects the effectiveness of the staggered mesh method with integrands with removable singularities, and suggests a new staggered mesh method for reducing finite-size errors of periodic HF calculations.

97 MATHEMATICS AND COMPUTING↗

The Development of a Finite Volume Method for Modeling Sound in Coastal Ocean Environment

: As the rapid growth of marine renewable energy and off-shore wind energy, there have been concerns that the noises generated from construction and operation of the devices may interfere marine animals’ communication. In this research, a underwater sound model is developed to simulate sound prorogation generated by marine-hydrokinetic energy (MHK) devices or offshore wind (OSW) energy platforms. Finite volume and finite difference methods are developed to solve the 3D Helmholtz equation of sound propagation in the coastal environment. For finite volume method, the grid system consists of triangular grids in horizontal plane and sigma-layers in vertical dimension. A 3D sparse matrix solver with complex coefficients is formed for solving the resulting acoustic pressure field. The Complex Shifted Laplacian Preconditioner (CSLP) method is applied to efficiently solve the matrix system iteratively with MPI parallelization using a high performance cluster. The sound model is then coupled with the Finite Volume Community Ocean Model (FVCOM) for simulating sound propagation generated by human activities in a range-dependent setting, such as offshore wind energy platform constructions and tidal stream turbines. As a proof of concept, initial validation of the finite difference solver is presented for two coastal wedge problems. Validation of finite volume method will be reported separately.

Coastal↗

Modeling of High-Temperature Corrosion of Zirconium Alloys Using the eXtended Finite Element Method (X-FEM)

Oxidation modeling in modern nuclear fuel performance codes is currently limited by the lack of coupling with mechanics, thus preventing proper description of how high-temperature oxidation impacts mechanical properties. This is mostly due to the fact that the finite difference formalism adopted in corrosion models is incompatible with the direct coupling with mechanics in the finite element modeling employed in modern nuclear fuel performance codes. In this study, a physically based zirconium alloy corrosion model called the Coupled-Current Charge Compensation (C4) model, which was initially developed for operating temperature conditions, has been updated to include high-temperature corrosion in order to provide additional critical information (e.g., oxygen concentration profile) under loss-of-coolant accident (LOCA) conditions—information lacking in existing empirical models. The C4 model was implemented in the MOOSE finite-element framework developed at Idaho National Laboratory, enabling it to be used in the BISON nuclear fuel performance code based on the MOOSE framework. To precisely track the different interfaces at a relatively low computational cost, the eXtended Finite Element Method (X-FEM) was applied in MOOSE. The model’s results were compared to those of existing empirical models as well as metallographic analysis of high-temperature oxidized Zircaloy-4 coupons. Oxygen diffusivities in the a and ß phases resulting from this comparison closely agree with those found in the literature. The C4 model implemented with X-FEM in MOOSE now has the capability to accurately predict oxide, oxygen-stabilized a, and prior ß phase layer growth kinetics under isothermal exposure at high temperature (1000–1500°C). Furthermore, in contrast with the empirical models, the C4 model accounts for the finite thickness of the fuel cladding. It can predict the oxygen concentration profile evolution through the whole cladding, enabling evaluation of the remaining ductile thickness—a crucial variable for modeling the mechanical behavior of the fuel cladding under LOCA. Furthermore, this implementation allows direct coupling with mechanics, at a low computing cost, using finite-element-based nuclear fuel performance codes such as BISON.

36 MATERIALS SCIENCE↗

Ion acoustic and dust acoustic waves at finite size of plasma particles

We consider the influence of the finite size of ions on the properties of classic plasmas. We focus our attention at the ion acoustic waves for electron-ion plasmas. We also consider the dusty plasmas where we account the finite size of ions and particles of dust and consider the dispersion of dust acoustic waves. The finite size of particles is a classical effect as well as the Coulomb interaction. The finite size of particles considerably contributes to the properties of the dense plasmas in the small wavelength limit. Low temperature dense plasmas, revealing the quantum effects, are also affected by the finite size of plasma particles. Consequently, it is important to consider the finite size of ions in the quantum plasmas as well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles

A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the Rayleigh–Schrödinger perturbation theory are derived for the grand potential, chemical potential, internal energy, and entropy in the grand canonical ensemble and for the Helmholtz energy, internal energy, and entropy in the canonical ensemble, leading to their sum-over-states analytical formulas at any arbitrary order. For the grand canonical ensemble, these sum-over-states formulas are systematically transformed to sum-over-orbitals reduced analytical formulas by the quantum-field-theoretical techniques of normal-ordered second quantization and Feynman diagrams extended to finite temperature. It is found that the perturbation corrections to energies entering the recursions have to be treated as a nondiagonal matrix, whose off-diagonal elements are generally nonzero within a subspace spanned by degenerate Slater determinants. They give rise to a unique set of linked diagrams—renormalization diagrams—whose resolvent lines are displaced upward, which are distinct from the well-known anomalous diagrams of which one or more resolvent lines are erased. A linked-diagram theorem is introduced that proves the size-consistency of the finite-temperature many-body perturbation theory at any order. General-order algorithms implementing the recursions establish the convergence of the perturbation series toward the finite-temperature full-configuration-interaction limit unless the series diverges. As a result, the normal-ordered Hamiltonian at finite temperature sheds light on the relationship between the finite-temperature Hartree–Fock and first-order many-body perturbation theories.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a finite linear lattice. We derive analytic expressions for the equilibrium surface coverage as a function of the number of reactive sites, N, and the ratio of the adsorption and desorption rates. Using these results, we characterize the finite size effect on the equilibrium surface coverage. For comparable N’s, the finite size effect is significantly larger when N is even than when N is odd. Moreover, as N increases, the size effect decays more slowly in the even case than in the odd case. The finite-size effect becomes significant when adsorption and desorption rates are considerably different. These finite-size effects are related to the number of accessible configurations in a finite system where the odd-even dependence arises from the limited number of accessible configurations in the even case. We confirm our analytical results with kinetic Monte Carlo simulations. We also analyze the surface-diffusion case where adsorbed atoms can hop into neighboring sites. As expected, the odd-even dependence disappears because more configurations are accessible in the even case due to surface diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimized finite-build stellarator coils using automatic differentiation

A new stellarator coil design code is introduced that optimizes the position and winding pack orientation of finite-build coils. The new code, called flexible optimized curves in space using automatic differentiation (AD) and finite build (FOCUSADD), performs gradient-based optimization in a high-dimensional, non-convex space. The derivatives with respect to parameters of finite-build coils are easily and efficiently computed using AD. FOCUSADD parametrizes coil positions in free space using a Fourier series and uses a multi-filament approximation to the coil winding pack. The orientation of the winding pack is parametrized with a Fourier series and can be optimized as well. Optimized finite-build coils for a Wendelstein 7-X (W7-X)-like stellarator are found, and compared with filamentary coil results. The final positions of optimized finite-build W7-X-like coils are shifted, on average, by approximately 2.5 mm relative to optimized filamentary coils. These results suggest that finite-build effects should be accounted for in the optimization of stellarators with low coil tolerances.

43 PARTICLE ACCELERATORS↗

Effects of finite volume on the K L – K S mass difference

Phenomena that involve two or more on-shell particles are particularly sensitive to the effects of finite volume and require special treatment when computed using lattice QCD. In this paper we generalize the results of Lüscher and Lellouch and Lüscher, which determine the leading-order effects of finite volume on the two-particle spectrum and two-particle decay amplitudes to determine the finite-volume effects in the second-order mixing of the K⁰ and K⁰⁻ states. We extend the methods of Kim, Sachrajda, and Sharpe to provide a direct, uniform treatment of these three, related, finite-volume corrections. In particular, the leading, finite-volume corrections to the K L – K S mass difference ΔM K and the CP-violating parameter εK are determined, including the potentially large effects which can arise from the near degeneracy of the kaon mass and the energy of a finite-volume, two-pion state.

Christ, N. H.↗

Peridynamic Multiscale Finite Element Methods

The problem of computing quantum-accurate design-scale solutions to mechanics problems is rich with applications and serves as the background to modern multiscale science research. The prob- lem can be broken into component problems comprised of communicating across adjacent scales, which when strung together create a pipeline for information to travel from quantum scales to design scales. Traditionally, this involves connections between a) quantum electronic structure calculations and molecular dynamics and between b) molecular dynamics and local partial differ- ential equation models at the design scale. The second step, b), is particularly challenging since the appropriate scales of molecular dynamic and local partial differential equation models do not overlap. The peridynamic model for continuum mechanics provides an advantage in this endeavor, as the basic equations of peridynamics are valid at a wide range of scales limiting from the classical partial differential equation models valid at the design scale to the scale of molecular dynamics. In this work we focus on the development of multiscale finite element methods for the peridynamic model, in an effort to create a mathematically consistent channel for microscale information to travel from the upper limits of the molecular dynamics scale to the design scale. In particular, we first develop a Nonlocal Multiscale Finite Element Method which solves the peridynamic model at multiple scales to include microscale information at the coarse-scale. We then consider a method that solves a fine-scale peridynamic model to build element-support basis functions for a coarse- scale local partial differential equation model, called the Mixed Locality Multiscale Finite Element Method. Given decades of research and development into finite element codes for the local partial differential equation models of continuum mechanics there is a strong desire to couple local and nonlocal models to leverage the speed and state of the art of local models with the flexibility and accuracy of the nonlocal peridynamic model. In the mixed locality method this coupling occurs across scales, so that the nonlocal model can be used to communicate material heterogeneity at scales inappropriate to local partial differential equation models. Additionally, the computational burden of the weak form of the peridynamic model is reduced dramatically by only requiring that the model be solved on local patches of the simulation domain which may be computed in parallel, taking advantage of the heterogeneous nature of next generation computing platforms. Addition- ally, we present a novel Galerkin framework, the 'Ambulant Galerkin Method', which represents a first step towards a unified mathematical analysis of local and nonlocal multiscale finite element methods, and whose future extension will allow the analysis of multiscale finite element methods that mix models across scales under certain assumptions of the consistency of those models.

42 ENGINEERING↗

Nonlinear transient responses of structures by the spatial finite-element method.

Based upon the Principle of Virtual Work and D'Alembert's Principle, the assumed-displacement version of the spatial finite-element method is developed to predict the large deflection transient responses of structures including elastic-plastic, strain hardening, and strain-rate material behavior. The formulations are developed in detail for curved beamlike structures undergoing planar (1) Bernouilli-Euler-type or (2) Timoshenko-type deformation behavior. The resulting equations of motion are solved timewise by a finite-difference numerical procedure. The present predictions are evaluated via several beam and ring examples for which experimental measurements and independent finite-difference predictions in both space and time are available; very good agreement is noted. The consequences of employing several types of timewise finite-difference operators are examined. Also, some comparisons between finite-element predictions and finite-difference predictions are shown to illustrate 'typical comparisons' of efficiency for a given prediction accuracy.

Wu, R. W.-H.↗