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DOE OSTI2016

Single-Bubble Flow Boiling Phenomena - Interface Tracking Simulation

Boiling, as one of the most efficient heat transfer mechanisms, is widely used in various engineering systems. Better understanding and modeling of this process remains a major challenge in multiphase flow research. The distribution of vapor in boiling system affects the heat transfer rate and may cause unfavorable conditions, such as heater burn-out. A number of flow regimes have been observed experimentally. In general, there are three regimes under boiling conditions: nucleate boiling, transition boiling, and film boiling. The nucleate boiling regime is categorized into partial boiling regime and fully developed nucleate boiling, according to behavior of bubble dynamics and heat transfer characteristics. In the first region, as the wall temperature increases, the fraction of the wall surface subject to nucleate boiling increases until bubble formation occupies the entire heated surface. Heat transfer in this region is a complex mixture of single-phase forced convection and nucleate boiling. As bubble density increases, bubbles turn to coalesce and form insulating vapor patches, which impedes liquid flow back to the surface. The heat transfer rate under this condition reduces dramatically. This point is called Critical Heat Flux (CHF), which leads to boiling crisis. The behavior of boiling crisis is dependent on local fluid conditions due to bubble growth and departure. Experiments are the ultimate tool for boiling model development and verification, but they still lack some capabilities needed for better understanding of the local mechanism of this phenomena. It's difficult to capture many important details at the pressure/temperature conditions of interest using experimental techniques, such as full three dimensional measurements of velocity and temperature distribution and estimates of heat flux partitioning during the boiling process. The interface tracking simulation (ITS) is one of the promising approaches to describe heat transfer of boiling phenomena and their underlying mechanisms. The advances of high performance computing (HPC) in recent years made it possible to apply DNS to a wide variety of adiabatic flows. Some work has been done to implement evaporation / condensation models as well. Lee and Nydahl performed a numerical simulation of bubble growth and departure assuming that the bubble has the shape of a truncated sphere and a micro-layer exists during bubble growth. A 2-D cylindrical bubbles simulation has been done by Son with a simplified model to predict the heat flux in a thin liquid micro-layer. A direct simulation of 2D film boiling is conducted by Juric and Tryggvason. The film boiling, below critical pressure with a modified Level Set Method, is studied by Son and Dhir. Ose and Kunugi have developed a boiling and condensation model on subcooled boiling phenomena. Fuchs performed numerical simulations of bubble growth and departure considering wall conduction effects. Fully transient heat and fluid flow is modeled with a free surface of a rising bubble and a periodic calculation of the whole cycling of a growing, detaching, and rising bubble. Mukherjee and Kandikar have done a numerical simulation of an evaporating meniscus on a moving heated surface with level set method. The heat transfer associated with the advancing and receding contact angle has been studied. To develop the capability of physics-based boiling process, in the presented work the energy and momentum equations are coupled to simulate single-bubble growth scenarios. For a single bubble simulation in infinite liquid, the analytical solution exists and can be compared with the numerical results for verification purposes. The presented capabilities will be utilized in the large scale DNS of boiling flows in the future. The finite-element based code, PHASTA is used for the simulation. It is a parallel, hierarchic, higher-order accurate, adaptive, stabilized, transient analysis flow solver, which has been shown to be an effective tool for a wide range of single and two-phase flow problems. It has been shown to be highly scalable on top supercomputers ({approx}85% scaling on up to 3 million mesh partitions using a 92 billion element mesh . PHASTA has been shown to reliably predict the details of adiabatic bubbly flows as well as single-phase flows with heat transfer. To develop the capability of physics-based boiling process, in the presented work the energy and momentum equations are coupled to simulate a single-bubble growth scenario. For a single bubble growth in superheated water, the analytical solution exists and can be compared with the numerical results for verification purposes. The second-order accurate spatial and time discretization is used for the flow solver in the presented work. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Autonomous Inversion of In Situ Deformation Measurement Data for Injection-Induced Stress Change

Geologic carbon storage (GCS) is likely to play a key part of the global effort to dramatically reduce CO2 emissions and perhaps even reduce atmospheric CO2 concentrations through carbon negative operations. A critical part of effort to commercialize and widely deploy this technology is developing the capability to rapidly assimilate real-time monitoring data into a form that will enable site operators to make decisions to manage the safe and efficient operations. Two of the risks associate with GCS are the risk of inducing fractures in the sealing formations that can create leakage pathways and the risk of inducing earthquakes of sufficient magnitude to cause public concern, property damage, or safety risks. To properly manage these risks the site operator needs to know the initial state of stress, the change in stress induced by injection, and the relationship between operational parameters such as injection rate and pressure and the change in stress. Current methods of estimating the change in stress require choosing the type of constitutive model and the model parameters based on core, log, and geophysical data during the characterization phase, with little feedback from operational observations to validate or refine these choices. These characterization methods interrogate the geologic formations using length scales, loading rates or magnitudes that are quite different from those encountered by the actual storage system. It is shown that errors in the assumed constitutive response, even when informed by laboratory tests on core samples, are likely to be common, large, and underestimate the magnitude of stress change caused by injection. Recent advances in borehole-based strain instruments and borehole and surface-based tilt and displacement instruments have now enabled monitoring of the deformation of the storage system throughout its operational lifespan. This data can enable validation and refinement of the knowledge of the geomechanical properties and state of the system, but brings with it a challenge to transform the raw data into actionable knowledge. We demonstrate a method that uses automatic differentiation and a finite-element based geomechanical model perform a gradient-based deterministic inversion of geomechanical monitoring data. This approach allows autonomous integration of the instrument data without the need for time consuming manual interpretation and selection of updated model parameters. Furthermore, only isotropic linear elasticity is considered in this paper, the approach presented is very flexible as to what type of geomechanical constitutive response can be used. The approach is easily adaptable to nonlinear physics-based constitutive models to account for common rock behaviors such as creep and plasticity. The approach also enables training of machine learning-based constitutive models by allowing back propagation of errors through the finite element calculations. This enables strongly enforcing known physics, such as conservation of momentum and continuity, while allowing data-driven models to learn the truly unknown physics such as the constitutive or petrophysical responses.

Burghardt, Jeffrey A.↗

DOE OSTI2015

A Navier-Stokes phase-field crystal model for colloidal suspensions

We develop a fully continuous model for colloidal suspensions with hydrodynamic interactions. The Navier-Stokes Phase-Field Crystal model combines ideas of dynamic density functional theory with particulate flow approaches and is derived in detail and related to other dynamic density functional theory approaches with hydrodynamic interactions. The derived system is numerically solved using adaptive finite elements and is used to analyze colloidal crystallization in flowing environments demonstrating a strong coupling in both directions between the crystal shape and the flow field. We further validate the model against other computational approaches for particulate flow systems for various colloidal sedimentation problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Interface Finite Elements for the Analysis of Fracture Initiation and Progression

Progressive failure analyses (PFA) are important for the prediction of residual strength and damage tolerance of vehicle structures, and to predict the energy absorbing capability of vehicle structures under crash-type loads. Typically continuum damage mechanics (CDM) and fracture mechanics (FM) are the methods used for PFA. The method of interfacial damage mechanics (IDM) is used for PFA in this research. IDM has capabilities intermediate between CDM and FM, and is used to numerically model the initiation, growth, and arrest of cracks. IDM smooths the stress singularity at the crack tip, and is easily adaptable with other nonlinearties such as plasticity and material damage. IDM is implemented by user-defined interface elements in the ABAQUS/ Standard structural analysis software package. The structural components selected to demonstrate the effectiveness PFA using interface elements are, for the most part, those with published test data. These structural components were subjected to quasi-static loading in the tests. Thus, the ABAQUS analyses are used to predict geometrically and materially nonlinear equilibrium states. Impact loading, dynamic fracture, reflected stress waves, inertia, and time dependent material behavior are not considered.

Ambur, Damodar R.↗

DOE OSTI2025

Adaptation of Wallace's approach to the specific heat of elemental solids with significant intrinsic anharmonicity, particularly the light actinide metals

The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the “elastic softening approximation,” an alternative approach to modeling intrinsic anharmonic effects on thermodynamic quantities, which is grounded in Wallace's thermodynamic framework that tracks entropy changes resulting from the continuous change (e.g., softening) of phonons as a function of temperature. A key finding of our study is a correlation between Poisson's ratio and the differential rate of phonon softening at finite frequencies, compared to lower frequencies relevant to elastic moduli measurements. We observe that elemental solids such as α -Be, diamond, Al, Cu, In, W, Au, and Pb, which span a wide range of Poisson's ratios and exhibit varying degrees of intrinsic anharmonicity, consistently follow this trend. When applied to α -U, α -Pu, and δ -Pu, our method reveals unusually large anharmonic phonon contributions at elevated temperatures across all three light actinide metals. These findings are attributed to the unique combination of enhanced covalency and softer elastic moduli inherent in the actinides, potentially influenced by their 5 f -electron bonding. Published by the American Physical Society 2025

36 MATERIALS SCIENCE↗

DOE OSTI2022

A combined experimental and numerical approach that eliminates the non-uniqueness associated with the Johnson-Cook parameters obtained using inverse methods

Abstract Johnson-Cook constitutive model is a commonly used material model for machining simulations. The model includes five parameters that capture the initial yield stress, strain-hardening, strain-rate hardening, and thermal softening behavior of the material. These parameters are difficult to determine using experiments since the conditions observed during machining (such as high strain-rates of the order of $$10^5$$ 10 5 /sec - $$10^6$$ 10 6 /sec) are challenging to recreate in the laboratory. To address this problem, several researchers have recently proposed inverse approaches where a combination of experiments and analytical models are used to predict the Johnson-Cook parameters. The errors between the measured cutting forces, chip thicknesses and temperatures and those predicted by analytical models are minimized and the parameters are determined. In this work, it is shown that only two of the five Johnson-Cook parameters can be determined uniquely using inverse approaches. Two different algorithms, namely, Adaptive Memory Programming for Global Optimization (AMPGO) and Particle Swarm Optimization (PSO), are used for this purpose. The extended Oxley’s model is used as the analytical tool for optimization. For determining a parameter’s value, a large range for each parameter is provided as an input to the algorithms. The algorithms converge to several different sets of values for the five Johnson-Cook parameters when all the five parameters are considered as unknown in the optimization algorithm. All of these sets, however, yield the same chip shape and cutting forces in FEM simulations. Further analyses show that only the strain-rate and thermal softening parameters can be determined uniquely and the three parameters present in the strain-hardening term of the Johnson-Cook model cannot be determined uniquely using the inverse method. A combined experimental and numerical approach is proposed to eliminate this determine all parameters uniquely.

42 ENGINEERING↗

NASA NTRS2011

Surrogate Modeling of High-Fidelity Fracture Simulations for Real-Time Residual Strength Predictions

A surrogate model methodology is described for predicting, during flight, the residual strength of aircraft structures that sustain discrete-source damage. Starting with design of experiment, an artificial neural network is developed that takes as input discrete-source damage parameters and outputs a prediction of the structural residual strength. Target residual strength values used to train the artificial neural network are derived from 3D finite element-based fracture simulations. Two ductile fracture simulations are presented to show that crack growth and residual strength are determined more accurately in discrete-source damage cases by using an elastic-plastic fracture framework rather than a linear-elastic fracture mechanics-based method. Improving accuracy of the residual strength training data does, in turn, improve accuracy of the surrogate model. When combined, the surrogate model methodology and high fidelity fracture simulation framework provide useful tools for adaptive flight technology.

Spear, Ashley D.↗

NASA NTRS1991

Finite element implementation of state variable-based viscoplasticity models

The implementation of state variable-based viscoplasticity models is made in a general purpose finite element code for structural applications of metals deformed at elevated temperatures. Two constitutive models, Walker's and Robinson's models, are studied in conjunction with two implicit integration methods: the trapezoidal rule with Newton-Raphson iterations and an asymptotic integration algorithm. A comparison is made between the two integration methods, and the latter method appears to be computationally more appealing in terms of numerical accuracy and CPU time. However, in order to make the asymptotic algorithm robust, it is necessary to include a self adaptive scheme with subincremental step control and error checking of the Jacobian matrix at the integration points. Three examples are given to illustrate the numerical aspects of the integration methods tested.

Iskovitz, I.↗

NASA NTRS1993

Finite element implementation of state variable-based viscoplasticity models

Chang, T. Y. P.↗

NASA NTRS2018

Tetrahedral-Mesh Simulations of Shock-Turbulence Interaction

Despite decades of development of unstructured mesh methods, direct numerical simulations (DNS) of turbulent flows are still predominantly performed on structured or unstructured hexahedral meshes with high-order finite-difference methods, weighted essentially nonoscillatory (WENO) schemes, or hybrid schemes formed by their combinations. Tetrahedral meshes offer easy mesh generation and adaptation around complex geometries and the potential of an orientation-free grid that would benefit the isotropic nature of small-scale dissipation, as well as the solution accuracy of intermediate scales. To advance the state of the art of unstructured-mesh simulation capabilities for shock/turbulence interaction, DNS using pure tetrahedral meshes are carried out with the space-time conservation element, solution element (CESE) method in this research. By its design, the CESE method is constructed based on a non-dissipative scheme and is a genuinely multidimensional numerical framework that is free from the use of an approximate Riemann-solver. The numerical framework also provides the ability to add numerical dissipation (the nondissipative scheme acts as the reference state like that of the reversible state in thermodynamics) when needed (with justification from mathematics/physics). The above-mentioned features along with the CESE method's consistent shock-capturing approach and strong enforcement of flux conservation in spacetime offers a novel method to accurately simulate turbulent flows and their interaction with shocks using tetrahedral meshes. Two canonical problems, namely, isotropic turbulence interaction with a normal shock and a Mach 2.9 turbulent boundary layer flow over a 24deg compression corner are investigated in this study. Computational results show reasonably good agreement with experimental data and results from structured-mesh, high-order simulations available in the literature. Successful validation of these canonical problems demonstrated here paves the way for future high-fidelity supersonic flow simulations involving complex-geometries.

Venkatachari, Balaji Shankar↗

NASA NTRS1989

Mesh refinement in finite element analysis by minimization of the stiffness matrix trace

Most finite element packages provide means to generate meshes automatically. However, the user is usually confronted with the problem of not knowing whether the mesh generated is appropriate for the problem at hand. Since the accuracy of the finite element results is mesh dependent, mesh selection forms a very important step in the analysis. Indeed, in accurate analyses, meshes need to be refined or rezoned until the solution converges to a value so that the error is below a predetermined tolerance. A-posteriori methods use error indicators, developed by using the theory of interpolation and approximation theory, for mesh refinements. Some use other criterions, such as strain energy density variation and stress contours for example, to obtain near optimal meshes. Although these methods are adaptive, they are expensive. Alternatively, a priori methods, until now available, use geometrical parameters, for example, element aspect ratio. Therefore, they are not adaptive by nature. An adaptive a-priori method is developed. The criterion is that the minimization of the trace of the stiffness matrix with respect to the nodal coordinates, leads to a minimization of the potential energy, and as a consequence provide a good starting mesh. In a few examples the method is shown to provide the optimal mesh. The method is also shown to be relatively simple and amenable to development of computer algorithms. When the procedure is used in conjunction with a-posteriori methods of grid refinement, it is shown that fewer refinement iterations and fewer degrees of freedom are required for convergence as opposed to when the procedure is not used. The mesh obtained is shown to have uniform distribution of stiffness among the nodes and elements which, as a consequence, leads to uniform error distribution. Thus the mesh obtained meets the optimality criterion of uniform error distribution.

Kittur, Madan G.↗

DOE OSTI2024

Leveraging a Neural Network-Enhanced Reproducing Kernel Particle Method for Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and resulting in reduced performance and service life. A coupled electro-chemo-mechanical reproducing kernel particle method (RKPM) formulation has been developed to analyze this system. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based model construction by RKPM is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. Here, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1, 2] is introduced to effectively model damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RKPM is additionally used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022. [2] Baek, J., Chen, J. S., "A Neural Network-Based Enrichment of Reproducing Kernel Approximation for Modeling Brittle Fracture", Computer Methods in Applied Mechanics and Engineering Vol. 410, 116590, 2024.

degradation↗

NASA NTRS1996

Towards and FVE-FAC Method for Determining Thermocapillary Effects on Weld Pool Shape

Several practical materials processes, e.g., welding, float-zone purification, and Czochralski crystal growth, involve a pool of molten metal with a free surface, with strong temperature gradients along the surface. In some cases, the resulting thermocapillary flow is vigorous enough to convect heat toward the edges of the pool, increasing the driving force in a sort of positive feedback. In this work we examine this mechanism and its effect on the solid-liquid interface through a model problem: a half space of pure substance with concentrated axisymmetric surface heating, where surface tension is strong enough to keep the liquid free surface flat. The numerical method proposed for this problem utilizes a finite volume element (FVE) discretization in cylindrical coordinates. Because of the axisymmetric nature of the model problem, the control volumes used are torroidal prisms, formed by taking a polygonal cross-section in the (r, z) plane and sweeping it completely around the z-axis. Conservation of energy (in the solid), and conservation of energy, momentum, and mass (in the liquid) are enforced globally by integrating these quantities and enforcing conservation over each control volume. Judicious application of the Divergence Theorem and Stokes' Theorem, combined with a Crank-Nicolson time-stepping scheme leads to an implicit algebraic system to be solved at each time step. It is known that near the boundary of the pool, that is, near the solid-liquid interface, the full conduction-convection solution will require extremely fine length scales to resolve the physical behavior of the system. Furthermore, this boundary moves as a function of time. Accordingly, we develop the foundation of an adaptive refinement scheme based on the principles of Fast Adaptive Composite Grid methods (FAC). Implementation of the method and numerical results will appear in a later report.

Canright, David↗

NASA NTRS1996

A Note on Multigrid Theory for Non-nested Grids and/or Quadrature

We provide a unified theory for multilevel and multigrid methods when the usual assumptions are not present. For example, we do not assume that the solution spaces or the grids are nested. Further, we do not assume that there is an algebraic relationship between the linear algebra problems on different levels. What we provide is a computationally useful theory for adaptively changing levels. Theory is provided for multilevel correction schemes, nested iteration schemes, and one way (i.e., coarse to fine grid with no correction iterations) schemes. We include examples showing the applicability of this theory: finite element examples using quadrature in the matrix assembly and finite volume examples with non-nested grids. Our theory applies directly to other discretizations as well.

Douglas, C. C.↗

DOE OSTI2020

Electronic Scanning Strategies in Adaptive Electrical Capacitance Volume Tomography: Tradeoffs and Prospects

Electrical Capacitance Volume Tomography (ECVT) has been applied for imaging of multiphase flows found in industrial applications. The ill-posed nature of the image reconstruction problem in ECVT and the consequent low resolution can be alleviated by employing electronic scanning enabled by electrode segmentation and reconfiguration during data acquisition. Here we study electronic scanning strategies that mimic physical rotation and shifting of the sensor along its symmetry axis. First, we study the feasibility of electronic scanning by analyzing the capacitance transducer circuit in SPICE. Then, we simulate electronic scanning using the finite element method for different electrode shapes, for which we compare the image reconstruction results and acquisition time. We find a noticeable improvement in image resolution for the scanning cases over conventional ECVT. Lastly, among the scanning cases, we emphasize a particular electrode shape that provides the best image resolution along with the minimal amount of acquisition time.

47 OTHER INSTRUMENTATION↗

NASA NTRS2015

Optimization for Load Alleviation of Truss-Braced Wing Aircraft with Variable Camber Continuous Trailing Edge Flap

This paper focuses on load alleviation optimization for a high aspect ratio truss braced wing (TBW) aircraft. The TBW aircraft model is based on the Subsonic Ultra Green Aircraft Research (SUGAR) concept developed by Boeing, with the wing structures of the model modified to include a novel aerodynamic control surface known as the Variable Camber Continuous Trailing Edge Flap (VCCTEF). The purpose of the study is to investigate the effectiveness of a Performance Adaptive Aeroelastic Wing (PAAW) technology, specifically the VCCTEF, for alleviating load on the TBW wing during flight maneuver. The specific flight maneuver under consideration in this study is a 2.5g pull-up maneuver. Constrained gradient-based optimization is conducted to tailor the deflections of the VC- CTEF such that bending moment along the wing is minimized at the 2.5g pull-up flight condition. Aerodynamic modeling for this study is conducted using a vortex-lattice method code called Vorlax. A non-linear finite element analysis (FEA) method is constructed for analyzing the structural deformation and resulting bending moment along the wing of the aircraft with the inclusion of effects from tension-stiffening due to axial loading in the truss. This study is the first phase of several, and involves optimization of a rigid wing aircraft for preliminary analysis. Future studies will incorporate flexible wing structures with aeroelastic interactions and deformations. The results of this first phase positively demonstrate the potential of utilizing the novel control surface on modern aircraft wing designs for shaping control in order to provide load alleviation during flight maneuver.

Lebofsky, Sonia↗

DOE OSTI2018

Final Report for Project 13-4791: New Mechanistic Models of Creep-Fatigue Crack Growth Interactions for Advanced High Temperature Reactor Components

This project developed and validated a novel, multi-scale, mechanism-based model to quantitatively predict creep-fatigue crack growth and failure for Ni-based Alloy 617 at 800°C. Alloy 617 is a target material for intermediate heat exchangers in Generation IV very high temperature reactor designs, and it is envisioned that this model will aid in the design of safe, long lasting nuclear power plants. The technical effectiveness of the model was shown by demonstrating that experimentally observed crack growth rates can be predicted under both steady state and overload crack growth conditions. Feasibility was considered by incorporating our model into a commercially available finite element method code, ABAQUS, that is commonly used by design engineers. While the focus of the project was specifically on an alloy targeted for Generation IV nuclear reactors, the benefits to the public are expected to be wide reaching. Indeed, creep-fatigue failure is a design consideration for a wide range of high temperature mechanical systems that rely on Ni-based alloys, including industrial gas power turbines, advanced ultra-super critical steam turbines, and aerospace turbine engines. It is envisioned that this new model can be adapted to a wide range of engineering applications.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Nonconforming mortar element methods: Application to spectral discretizations

Spectral element methods are p-type weighted residual techniques for partial differential equations that combine the generality of finite element methods with the accuracy of spectral methods. Presented here is a new nonconforming discretization which greatly improves the flexibility of the spectral element approach as regards automatic mesh generation and non-propagating local mesh refinement. The method is based on the introduction of an auxiliary mortar trace space, and constitutes a new approach to discretization-driven domain decomposition characterized by a clean decoupling of the local, structure-preserving residual evaluations and the transmission of boundary and continuity conditions. The flexibility of the mortar method is illustrated by several nonconforming adaptive Navier-Stokes calculations in complex geometry.

Maday, Yvon↗