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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 739 records · Page 41

Solvable model of quantum phase transitions and the symbolic-manipulation-based study of its multiply degenerate exceptional points and of their unfolding

It is known that the practical use of non-Hermitian (i.e., typically, PT-symmetric) phenomenological quantum Hamiltonians H≠H{sup †} requires an efficient reconstruction of an ad hoc Hilbert-space metric Θ=Θ(H) which would render the time-evolution unitary. Once one considers just the N-dimensional matrix toy models H=H{sup (N)}, the matrix elements of Θ(H) may be defined via a coupled set of N{sup 2} polynomial equations. Their solution is a typical task for computer-assisted symbolic manipulations. The feasibility of such a model-completion construction is illustrated here via a discrete square well model H=p{sup 2}+V endowed with a k-parametric close-to-the-boundary interaction V. The model is shown to possess (possibly, multiply degenerate) exceptional points marking the phase transitions which are attributable, due to the exact solvability of the model at any N<∞, to the loss of the regularity of the metric. In the parameter-dependence of the energy spectrum near these singularities one encounters a broad variety of alternative, topologically non-equivalent scenarios. -- Highlights: •New elementary non-Hermitian quantum Hamiltonians with real spectra proposed. •Exceptional points found and studied. •Non-equivalent stability-loss patterns of phase transition identified. •Hermitization matrices of metrics Θ constructed via symbolic manipulations and extrapolations at all N and k.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A mesh-independent method for planar three-dimensional crack growth in finite domains: A mesh-independent method for crack growth in 3D finite domains

The discrete crack mechanics (DCM) method is a dislocation-based crack modeling technique where cracks are constructed using Volterra dislocation loops. The method allows for the natural introduction of displacement discontinuities, avoiding numerically expensive techniques. Mesh dependence in existing computational modeling of crack growth is eliminated by utilizing a superposition procedure. The elastic field of cracks in finite bodies is separated into two parts: the infinite-medium solution of discrete dislocations and an finite element method solution of a correction problem that satisfies external boundary conditions. In the DCM, a crack is represented by a dislocation array with a fixed outer loop determining the crack tip position encompassing additional concentric loops free to expand or contract. Solving for the equilibrium positions of the inner loops gives the crack shape and stress field. The equation of motion governing the crack tip is developed for quasi-static growth problems. Additionally, convergence and accuracy of the DCM method are verified with two- and three-dimensional problems with well-known solutions. Crack growth is simulated under load and displacement (rotation) control. In the latter case, a semicircular surface crack in a bent prismatic beam is shown to change shape as it propagates inward, stopping as the imposed rotation is accommodated.

42 ENGINEERING↗

A Method for Including Diffusive Effects in Texture Evolution

This work describes a model for representing grain misorientation in continuum models for texture evolution. The model relies on a connection, derived here, between the fluctuation of the reorientation velocity in discrete models of texture evolution and an isotropic diffusion operator that can be used to represent misorientation effects in continuum models for texture evolution. Previous work has developed a method for computing the fluctuation of the reorientation velocity in discrete models. These values, along with the average reorientation velocity, are used to set up inhomogeneous continuum advection and diffusion operators. Here, the complete homogenized continuum model uses the discrete harmonics to represent and evolve the orientation distribution function, now including a diffusion operator representing the effects of intragranular misorientation. Results from the new model are compared to fully-resolved crystal plasticity finite element simulations and experimental data to demonstrate the accuracy of the proposed diffusion operator and the overall method for simulating texture evolution.

(B) crystal plasticity↗

Two sides of a fault: Grain-scale analysis of pore pressure control on fault slip

Pore fluid pressure in a fault zone can be altered by natural processes (e.g., mineral dehydration and thermal pressurization) and industrial operations involving subsurface fluid injection and extraction for the development of energy and water resources. However, the effect of pore pressure change on the stability and slip motion of a preexisting geologic fault remains poorly understood; yet, it is critical for the assessment of seismic hazard. In this study, we develop a micromechanical model to investigate the effect of pore pressure on fault slip behavior. The model couples fluid flow on the network of pores with mechanical deformation of the skeleton of solid grains. Pore fluid exerts pressure force onto the grains, the motion of which is solved using the discrete element method. We conceptualize the fault zone as a gouge layer sandwiched between two blocks. We study fault stability in the presence of a pressure discontinuity across the gouge layer and compare it with the case of continuous (homogeneous) pore pressure.We focus on the onset of shear failure in the gouge layer and reproduce conditions where the failure plane is parallel to the fault. We show that when the pressure is discontinuous across the fault, the onset of slip occurs on the side with the higher pore pressure, and that this onset is controlled by the maximum pressure on both sides of the fault. In conclusion, the results shed new light on the use of the effective stress principle and the Coulomb failure criterion in evaluating the stability of a complex fault zone.

58 GEOSCIENCES↗

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↗

Evaluation of Voronoi Meshes for Large Eddy Simulations of High Lift Aerodynamics

Numerical sensitivity to 3 different Voronoi seeding methods is investigated for Large Eddy Simulations (LES). A second order accurate, non-dissipative finite volume discretization is used to systematically investigate the effects of different polyhedral Voronoi mesh types using a sequence of three canonical problems with increasing complexity. First, inviscid isentropic vortex propagation is studied to demonstrate the substantial reduction of errors for rhombic dodecahedron and truncated octahedral cell types over Cartesian hexagonal cells of identical spacing. Furthermore, the reduction of errors induced at cell-size transitions (grid-coarsening interfaces) due to Lloyd smoothing iterations is quantified. It is shown that by utilizing an appropriate viscous flux discretization, a constant coefficient subgrid scale model is sufficient for non-linear stability at the 2:1 cell-size transitions on polyhedral grids, although some further error reduction does occur when smoothing is utilized. Next, forced homogeneous isotropic turbulence at an asymptotically large Reynolds number is studied to demonstrate the non-dissipative character of the inviscid flux discretization, and the non-linear robustness and accuracy offered by the viscous flux discretization using a subgrid scale model for all three Voronoi grid types. Finally,Wall-Modeled Large Eddy Simulations (WMLES) are performed to study the high-lift aerodynamics on the McDonnell Douglas 30P30N multi-element airfoil at two distinct grid levels and for two distinct Voronoi cell types. The formulation is shown to predict the aerodynamic loading with high accuracy at all angles of attack when sufficient resolution is reached, and the hexagonal prism grid topology, while computationally more expensive, has higher effective resolution compared to the Cartesian grid topology with the same spacing.

TTT↗

Evaluation of Voronoi Meshes for Large Eddy Simulations of High Lift Aerodynamics

Numerical sensitivity to 3 different Voronoi seeding methods is investigated for Large Eddy Simulations (LES). A second order accurate, non-dissipative finite volume discretization is used to systematically investigate the effects of different polyhedral Voronoi mesh types using a sequence of three canonical problems with increasing complexity. First, inviscid isentropic vortex propagation is studied to demonstrate the substantial reduction of errors for rhombic dodecahedron and truncated octahedral cell types over Cartesian hexagonal cells of identical spacing. Furthermore, the reduction of errors induced at cell-size transitions (grid-coarsening interfaces) due to Lloyd smoothing iterations is quantified. It is shown that by utilizing an appropriate viscous flux discretization, a constant coefficient subgrid scale model is sufficient for non-linear stability at the 2:1 cell-size transitions on polyhedral grids, although some further error reduction does occur when smoothing is utilized. Next, forced homogeneous isotropic turbulence at an asymptotically large Reynolds number is studied to demonstrate the non-dissipative character of the inviscid flux discretization, and the non-linear robustness and accuracy offered by the viscous flux discretization using a subgrid scale model for all three Voronoi grid types. Finally, Wall-Modeled Large Eddy Simulations (WMLES) are performed to study the high-lift aerodynamics on the McDonnell Douglas 30P30N multi-element airfoil at two distinct grid levels and for two distinct Voronoi cell types. The formulation is shown to predict the aerodynamic loading with high accuracy at all angles of attack when sufficient resolution is reached, and the hexagonal prism grid topology, while computationally more expensive, has higher effective resolution compared to the Cartesian grid topology with the same spacing.

TTT↗

Involute Working Group – FSI Analysis of Fuel Plates Using Finite Volume and Finite Element Methods

The three involute plate research reactors RHF, HFIR, and FRM II have expressed an interest in using computational software to carry their steady-state safety analysis. Since these tools represent a significant departure from the methods used currently (one-dimensional), the acceptability of the new approach by regulators requires thorough verification and validation of these tools. Therefore, Argonne National Laboratory and the three involute-plate reactors formed an informal group called the Involute Working Group aiming at qualifying computational tools to perform steady-state safety analysis. The present report focuses on a comparison of finite volume and finite element methods to model solids in fluid-structure interaction problems with the goal to estimate the coolant flow-induced fuel plate deflections obtained with the two methods. The finite volume method will be obsoleted in STARCCM+ by the end of 2021, nevertheless, this evaluation is important because the method was used by ANL researchers to model the response of the fuel plates, despite its drawbacks, which are discussed in the report. It was essential to check how those estimates compare to the results obtained with the finite element method that is considered superior for structural analysis. Various geometries, i.e., flat, cylindrical and circle-involute fuel plates, as well as coolant flow speed, were considered. The comparison shows that, independently of the plate geometry, the finite volume method significantly underestimates the deflection as compared to finite element method for coarser meshes. When the discretization is developed as a result of a mesh sensitivity study using finite element method, the result obtained using finite volume method can be a few times smaller than the corresponding finite element method solution. A code-to-code comparison , between STAR-CCM+ and LS-DYNA was included in the analysis. Within the LS-DYNA models, two types of finite element formulations were used: solid and shell finite elements. Mesh sensitivity study showed that both approaches converge to a similar value that was obtained with STAR-CCM+ finite element solver. The evaluation of the computational solvers was extended by adding two benchmark cases from the STAR-CCM+ Verification Suite and presented in the Appendix A. The selected cases are: (1) bending of a cantilever beam under external load, and (2) cylindrical shell deformation analysis, known in the literature as ‘Scordelis-Lo roof’. The problems were solved with finite volume, and finite element methods, and the results confirmed the previously discussed findings. The analysis shows that the finite element solver is superior to the finite volume solver in terms of representation of model geometry and estimating the structural behavior of fuel plates. Depending on the ratio of the load to the flexibility of the plate, the finite volume solver can greatly under- or overestimate the structural response if a very carefully selected mesh is not used.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A new finite element formulation for computational fluid dynamics. IX - Fourier analysis of space-time Galerkin/least-squares algorithms

A Fourier stability and accuracy analysis of the space-time Galerkin/least-squares method as applied to a time-dependent advective-diffusive model problem is presented. Two time discretizations are studied: a constant-in-time approximation and a linear-in-time approximation. Corresponding space-time predictor multi-corrector algorithms are also derived and studied. The behavior of the space-time algorithms is compared to algorithms based on semidiscrete formulations.

Shakib, Farzin↗

A new class of finite element variational multiscale turbulence models for incompressible magnetohydrodynamics

New large eddy simulation (LES) turbulence models for incompressible magnetohydrodynamics (MHD) derived from the variational multiscale (VMS) formulation for finite element simulations are introduced. The new models include the variational multiscale formulation, a residual-based eddy viscosity model, and a mixed model that combines both of these component models. Each model contains terms that are proportional to the residual of the incompressible MHD equations and is therefore numerically consistent. Moreover, each model is also dynamic, in that its effect vanishes when this residual is small. The new models are tested on the decaying MHD Taylor Green vortex at low and high Reynolds numbers. The evaluation of the models is based on comparisons with available data from direct numerical simulations (DNS) of the time evolution of energies as well as energy spectra at various discrete times. Thus a numerical study, on a sequence of meshes, is presented that demonstrates that the large eddy simulation approaches the DNS solution for these quantities with spatial mesh refinement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the implicit immersed boundary method in coupled discrete element and lattice Boltzmann method

The coupled discrete element method and lattice Boltzmann method (DEMLBM) has increasingly drawn attention of researchers in geomechanics due to its mesoscopic nature since 2000. Immersed boundary method (IBM) and immersed moving boundary (IMB) are two popular schemes for coupling fluid particle in DEMLBM. This work aims at coupling DEM and LBM using the latest IBM algorithm and investigating its accuracy, computational efficiency, and applicability. Two benchmark tests, interstitial fluid flow in an ideal packing and single particle sedimentation in viscous fluid, are carried out to demonstrate the accuracy of IBM through semi-empirical Ergun equation, finite element method (FEM), and IMB. Then, simulations of particle migration with relatively large velocity in Poiseuille flow are utilized to address limitations of IBM in DEMLBM modeling. In addition, advantages and deficiencies of IBM are discussed and compared with IMB. It is found that the accuracy of IBM can be only guaranteed when sufficient boundary points are used and it is not suitable for geomechanical problems involving large fluid or particle velocity.

58 GEOSCIENCES↗

Improved Models for Metallic Nanoparticle Cores from Atomic Pair Distribution Function (PDF) Analysis

X-ray atomic pair distribution functions (PDFs) were collected from a range of canonical metallic nanomaterials, both elemental and alloyed, prepared using different synthesis methods and exhibiting drastically different morphological properties. Widely applied shape-tuned attenuated crystal (AC) fcc models proved inadequate, yielding structured, coherent, and correlated fit residuals. However, equally simple discrete cluster models could account for the largest amplitude features in these difference signals. A hypothesis testing based approach to nanoparticle structure modeling systematically ruled out effects from crystallite size, composition, shape, and surface faceting as primary factors contributing to the AC misfit. On the other hand, decahedrally twinned cluster cores were found to be the origin of the AC structure misfits for a majority of the nanomaterials reported here. It is further motivated that the PDF can readily differentiate between the arrangement of domains in these multiply twinned motifs. Most of the nanomaterials surveyed also fall within the sub-5 nm size regime where traditional electron microscopy cannot easily detect and quantify domain structures, with sampling representative of the average nanocrystal synthesized. Here, the results demonstrate that PDF analysis is a powerful method for understanding internal atomic interfaces in small noble metallic nanomaterials. Such core cluster models, easily built algorithmically, should serve as starting structures for more advanced models able to capture atomic positional disorder, ligand induced or otherwise, near nanocrystal surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Assessment of Lost Circulation Material Particle-Size Distribution on Fracture Sealing: A Numerical Study

Summary Lost circulation materials (LCMs) are essential to combat fluid loss while drilling and may put the whole operation at risk if a proper LCM design is not used. The focus of this research is understanding the function of LCMs in sealing fractures to reduce fluid loss. One important consideration in the success of fracture sealing is the particle-size distribution (PSD) of LCMs. Various studies have suggested different guidelines for obtaining the best size distribution of LCMs for effective fracture sealing based on limited laboratory experiments or field observations. Hence, there is a need for sophisticated numerical methods to improve the LCM design by providing some predictive capabilities. In this study, computational fluid dynamics (CFD) and discrete element methods (DEM) numerical simulations are coupled to investigate the influence of PSD of granular LCMs on fracture sealing. Dimensionless variables were introduced to compare cases with different PSDs. We validated the CFD-DEM model in reproducing specific laboratory observations of fracture-sealing experiments within the model boundary parameters. Our simulations suggested that a bimodally distributed blend would be the most effective design in comparison to other PSDs tested here.

Engineering↗

Computer-aided modeling and prediction of performance of the modified Lundell class of alternators in space station solar dynamic power systems

The main purpose of this project is the development of computer-aided models for purposes of studying the effects of various design changes on the parameters and performance characteristics of the modified Lundell class of alternators (MLA) as components of a solar dynamic power system supplying electric energy needs in the forthcoming space station. Key to this modeling effort is the computation of magnetic field distribution in MLAs. Since the nature of the magnetic field is three-dimensional, the first step in the investigation was to apply the finite element method to discretize volume, using the tetrahedron as the basic 3-D element. Details of the stator 3-D finite element grid are given. A preliminary look at the early stage of a 3-D rotor grid is presented.

Demerdash, Nabeel A. O.↗

Dynamic characterization, monitoring and control of rotating flexible beam-mass structures via piezo-embedded techniques

A variational principle and a finite element discretization technique were used to derive the dynamic equations for a high speed rotating flexible beam-mass system embedded with piezo-electric materials. The dynamic equation thus obtained allows the development of finite element models which accommodate both the original structural element and the piezoelectric element. The solutions of finite element models provide system dynamics needed to design a sensing system. The characterization of gyroscopic effect and damping capacity of smart rotating devices are addressed. Several simulation examples are presented to validate the analytical solution.

Lai, Steven H.-Y.↗

Skin, Stringer, and Fastener Loads in Buckled Fuselage Panels

The results of a numerical study to assess the effect of skin buckling on the internal load distribution in a stiffened fuselage panel, with and without longitudinal cracks, are presented. In addition, the impact of changes in the internal loads on the fatigue life and residual strength of a fuselage panel is assessed. A generic narrow-body fuselage panel is considered. The entire panel is modeled using shell elements and considerable detail is included to represent the geometric-nonlinear response of the buckled skin, cross section deformation of the stiffening components, and details of the skin-string attachment with discrete fasteners. Results are presented for a fixed internal pressure and various combinations of axial tension or compression loads. Results illustrating the effect of skin buckling on the stress distribution in the skin and stringer, and fastener loads are presented. Results are presented for the pristine structure, and for cases where damage is introduced in the form of a longitudinal crack adjacent to the stringer, or failed fastener elements. The results indicate that axial compression loads and skin buckling can have a significant effect on the circumferential stress in the skin, and fastener loads, which will influence damage initiation, and a comparable effect on stress intensity factors for cases with cracks. The effects on stress intensity factors will influence damage propagation rates and the residual strength of the panel.

Young, Richard D.↗

Development of a Conditioned System-Level Groundwater Model to Evaluate Long-Term Groundwater Impacts within a Performance Assessment - 20115

A preliminary performance assessment (PA) of single-shell tank Waste Management Area (WMA) A-AX located at the U.S. Department of Energy (DOE)'s Hanford Site in southeastern Washington is being conducted to satisfy the requirements of DOE Order 435.1 [1] as it relates to closure of the single-shell radioactive waste tanks in the WMA A-AX tank farms. A PA assesses the fate, transport, and impacts of radionuclides within a low-level radioactive waste disposal facility in its assumed closure configuration and the subsequent potential doses to humans over a 1,000-year compliance period and a 10,000-year performance evaluation period. The WMA A-AX preliminary PA evaluation is structured around the complementary use of process-level and system-level models to calculate the facility performance against established DOE Order 435.1 [1] performance objectives. Process-level models are those that represent a detailed phenomenological representation of processes of concern in the PA. Process models typically only represent one or a few of the components of the PA, such as groundwater flow and transport, and must be integrated with other modeling elements to perform PA calculations. System-level models are those that are abstracted from the process models, retaining the essential features of the process model, while allowing integration of all aspects of the PA in a single modeling framework. System-level models are often characterized by coarser numerical discretization, lower dimensionality, or other similar simplifications compared to the process-level model. Traditionally, a three-dimensional (3-D) process-level model is utilized primarily to evaluate the long-term impact on groundwater and the potential doses to individuals who consume contaminated groundwater. System-level models are also utilized to evaluate the groundwater pathway in PAs. These models typically have reduced dimensionality (1-D) and are conditioned utilizing flow fields (Darcy fluxes) and moisture content distributions that are abstracted from the process level models. The abstraction approach assures that the flow field in both models is consistent for a specific set of input parameters for flow, differing only in the discretization and dimensionality of the two models. The preliminary WMA A-AX PA incorporates a detailed representation of the geological system and hydraulic properties within the 3-D model STOMP{sup C} numerical code so that the effects of relevant features and processes on water flow and radionuclide transport in the subsurface can be evaluated. The complementary system-level model is developed utilizing the GoldSim{sup C} code to implement a simplified, 1-D equivalent model to represent the groundwater pathway. Contaminant transport through the vadose zone and unconfined aquifer for Tc-99 and I-129 were evaluated in each of the models. Adjustments to the saturated portion of the GoldSim{sup C} 1-D model were required to mimic the dispersion effect captured with the 3-D STOMP{sup C} model. Once this conditioning was conducted, highly similar results for the transport of Tc-99 and I-129 were achieved at the point of calculation, located 100 m downgradient from the WMA A-AX fenceline. These radionuclides represent elements that are regarded as primary dose drivers in the PA groundwater pathway analysis. The high degree of conformance between the two models suggests that the use of the equivalent 1-D system model is suitable for evaluating the full suite of radionuclides that will be released from the tank sources within WMA A-AX over the 1,000-year compliance period and over the 10,000-year evaluation period. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Discrete models for the numerical analysis of time-dependent multidimensional gas dynamics

A possible technique is explored for extending to multidimensional flows some of the upwind-differencing methods that are highly successful in the one-dimensional case. Emphasis is on the two-dimensional case, and the flow domain is assumed to be divided into polygonal computational elements. Inside each element, the flow is represented by a local superposition of elementary solutions consisting of plane waves not necessarily aligned with the element boundaries.

Roe, P. L.↗