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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Global seamless tidal simulation using a 3D unstructured-grid model (SCHISM v5.10.0)

We present a new 3D unstructured-grid global ocean model to study both tidal and nontidal processes, with a focus on the total water elevation. Unlike existing global ocean models, the new model resolves estuaries and rivers down to ~8 m without the need for grid nesting. The model is validated with both satellite and in situ observations for elevation, temperature, and salinity. Tidal elevation solutions have a mean complex root-mean-square error (RMSE) of 4.2 cm for M2 and 5.4 cm for all five major constituents in the deep ocean. The RMSEs for the other four constituents, S2, N2, K1, and O1, are, respectively, 2.05, 0.93, 2.08, and 1.34 cm). The nontidal residual assessed by a tide gauge dataset (GESLA) has a mean RMSE of 7 cm. For the first time ever, we demonstrate the potential for seamless simulation on a single mesh from the global ocean into several estuaries along the US West Coast. The model is able to accurately capture the total elevation, even at some upstream stations. The model can therefore potentially serve as the backbone of a global tide surge and compound flooding forecasting framework.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Low-Order Preconditioning for the High-Order Finite Element de Rham Complex

Here, we present a unified framework for constructing spectrally equivalent low-order-refined discretizations for the high-order finite element de Rham complex. This theory covers diffusion problems in H 1 , H(curl), and H(div) and is based on combining a low-order discretization posed on a refined mesh with a high-order basis for Nédélec and Raviart–Thomas elements that makes use of the concept of polynomial histopolation (polynomial fitting using prescribed mean values over certain regions). This spectral equivalence, coupled with algebraic multigrid methods constructed using the low-order discretization, results in highly scalable matrix-free preconditioners for high-order finite element problems in the full de Rham complex. Additionally, a new lowest-order (piecewise constant) preconditioner is developed for high-order interior penalty discontinuous Galerkin (DG) discretizations, for which spectral equivalence results and convergence proofs for algebraic multigrid methods are provided. In all cases, the spectral equivalence results are independent of polynomial degree and mesh size; for DG methods, they are also independent of the penalty parameter. These new solvers are flexible and easy to use; any “black-box” preconditioner for low-order problems can be used to create an effective and efficient preconditioner for the corresponding high-order problem. A number of numerical experiments are presented, based on an implementation in the finite element library MFEM. A range of challenging three-dimensional problems are used to corroborate the theoretical properties and demonstrate the flexibility and scalability of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Open-Source Integrated Design-Analysis Environment For Nuclear Energy Advanced Modeling & Simulation Final Scientific/Technical Report

The framework created through the Open-Source Integrated Design-Analysis Environment (IDAE) for Nuclear Energy Advanced Modeling & Simulation grant has simplify and democratize advanced modeling and simulation in the nuclear energy industry that works on a range of nuclear engineering applications. It leverages millions of investment dollars from the Department of Energy's Office of Nuclear Energy for modeling and simulation of light water reactors and the Office of Nuclear Energy's research and development. The IDEA framework enhanced Kitware’s Computational Model Builder (CMB) while leveraging existing open-source toolkits and creating a graphical end-to-end umbrella guiding end-users and developers through the nuclear energy advanced modeling and simulation lifecycle. In addition, the work deliver strategic advancements in meshing and visualization for ensembles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A multiphysics coupling framework for exascale simulation of fracture evolution in subsurface energy applications

Predicting the evolution of fractured media is challenging due to coupled thermal, hydrological, chemical and mechanical processes that occur over a broad range of spatial scales, from the microscopic pore scale to field scale. We present a software framework and scientific workflow that couples the pore scale flow and reactive transport simulator Chombo-Crunch with the field scale geomechanics solver in GEOS to simulate fracture evolution in subsurface fluid-rock systems. This new multiphysics coupling capability comprises several novel features. An HDF5 data schema for coupling fracture positions between the two codes is employed and leverages the coarse resolution of the GEOS mechanics solver which limits the size of data coupled, and is, thus, not taxed by data resulting from the high resolution pore scale Chombo-Crunch solver. The coupling framework requires tracking of both before and after coarse nodal positions in GEOS as well as the resolved embedded boundary in Chombo-Crunch. We accomplished this by developing an approach to geometry generation that tracks the fracture interface between the two different methodologies. The GEOS quadrilateral mesh is converted to triangles which are organized into bins and an accessible tree structure; the nodes are then mapped to the Chombo representation using a continuous signed distance function that determines locations inside, on and outside of the fracture boundary. The GEOS positions are retained in memory on the Chombo-Crunch side of the coupling. The time stepping cadence for coupled multiphysics processes of flow, transport, reactions and mechanics is stable and demonstrates temporal reach to experimental time scales. The approach is validated by demonstration of 9 days of simulated time of a core flood experiment with fracture aperture evolution due to invasion of carbonated brine in wellbore-cement and sandstone. We also demonstrate usage of exascale computing resources by simulating a high resolution version of the validation problem on OLCF Frontier.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

An Experimental and Numerical Study of Diesel Spray Impingement on a Flat Plate

Combustion systems with advanced injection strategies have been extensively studied, but there still exists a significant fundamental knowledge gap on fuel spray interactions with the piston surface and chamber walls. This paper is meant to provide detailed data on spray-wall impingement physics and support the spray-wall model development. The experimental work of spray-wall impingement with non-vaporizing spray characterization, was carried out in a high pressure-temperature constant-volume combustion vessel. The simultaneous Mie scattering of liquid spray and schlieren of liquid and vapor spray were carried out. Diesel fuel was injected at a pressure of 1500 bar into ambient gas at a density of 22.8 kg/m3 with isothermal conditions (fuel, ambient, and plate temperatures of 423 K). A Lagrangian-Eulerian modeling approach was employed to characterize the spray-gas and spray-wall interactions in the CONVERGE framework by means of a Reynolds-Averaged Navier-Stokes (RANS) formulation. A set of turbulence and spray break-up model constants was identified to properly match the aforementioned measurements of liquid penetration within their experimental confidence intervals. An accuracy study on varying the minimum mesh size was also performed to ensure the grid convergence of the numerical results. Experimentally validated computational fluid dynamics (CFD) simulations were then used to investigate the local spray characteristics in the vicinity of the wall with a particular focus on Sauter Mean Diameter (SMD) and Reynolds and Weber numbers. The analysis was performed by considering before- and after-impingement conditions in order to take in account the influence of the impinged wall on the spray morphology.

42 ENGINEERING↗
DOE OSTI2024

Development of a Performance Portable Non-Equilibrium Plasma Fluid Solver on Adaptive Grids

This presentation will describe the numerical techniques, programming paradigms, verification, and performance of a non-equilibrium plasma fluid solver that can effectively utilize current and upcoming central processing and graphics processing unit (CPU+GPU) architectures. Our plasma fluid model solves the conservation equations for self-consistent electrostatic Poisson, electron and heavy species transport, and electron temperature on adaptive Cartesian grids. Our solver is written using performance portable adaptive mesh management library, AMReX (Zhang et al., JOSS, 4 (37) 1370, 2019), and can be built and run on widely available vendor specific GPU architectures (NVIDIA/AMD/Intel). We utilize a non-subcycled second order semi-implicit time-stepping method where all adaptive mesh refinement (AMR) levels are advanced with the same time step. The composite multi-level multigrid solver from within AMReX is used for each of the governing equations that are cast into a Helmholtz equation form. We have also developed a python based chemical mechanism parser framework that uses a similar format as CANTERA (Goodwin et al., Zenodo, 2018) yaml files as input. Our custom parser reads the yaml file and provides C++ files with transport and production rate functions that can be executed on both host (CPU) and device (GPU). We present verification of our solver using method of manufactured solutions that indicate formal second order accuracy with central diffusion and fifth order weighted-essentially-non-oscillatory (WENO) advection scheme. We also verify our solver with published literature on low-pressure capacitive and high-pressure streamer discharges. Our initial performance studies indicate 10X speed-up using 20 NVIDIA GPUs versus 200 CPUs for an atmospheric streamer discharge problem solved on a 512 x 1024 x 512 grid.

graphics processing units↗
DOE OSTI2023

MOOSE Optimization Module Overview: Application to Residual Stress Inversion in Nuclear Fuel Plates

Manufacturing methods, material selections and unique plate geometries used in low enriched uranium plate fuels for the High Performance Research Reactor (HPRR) have led to concerns about the residual stresses effect on bond strength of the fuel/cladding interfaces and overall fuel performance under irradiation. The current HPRR plate fuel test program performed residual stress calculations using the contour method with experimental displacement data obtained by incrementally cutting the plate fuel. In this work, we use a gradient based inverse optimization module developed within the MOOSE framework to estimate normal and shear residual stresses within the plate fuels using displacement data taken from a cut placed in the HPRR fuel plate. These results are verified against residual stress calculations obtained from the contour method. The inversion protocol used in this work utilizes two meshes to separately discretize the physics and parameter space. This allows a fine mesh to be used to fully resolve the physics and geometry of the forward problem. A coarser mesh is used to resolve the parameter space with spatially varying mesh density determined from a sensitivity analysis. The adaptive resolution of the parameter space essentially has the effect of regularization as it is designed to achieve the bias-variance tradeoff.

42 ENGINEERING↗
DOE OSTI2016

Flexible Computer Science Infrastructure (FleCSI)

FleCSI is a compile-time configurable framework designed to support multi-physics application development. As such, FleCSI attempts to provide a very general set of infrastructure design patterns that can be specialized and extended to suit the needs of a broad variety of solver and data requirements. Current support includes multi-dimensional mesh topology, mesh geometry, and mesh adjacency information, n-dimensional hashed-tree data structures, graph partitioning interfaces, and dependency closures. FleCSI also introduces a functional programming model with control, execution, and data abstractions that are consistent with both MPI and state-of-the-art task-based runtimes such as Legion and Charm++. The FleCSI abstraction layer provides the developer with insulation from the underlying runtime, while allowing support for multiple runtime systems, including conventional models like asynchronous MPI. The intent is to give developers a concrete set of user-friendly programming tools that can be used now, while allowing flexibility in choosing runtime implementations and optimizations that can be applied to architectures and runtimes that arise in the future. The control and execution models in FleCSI also provide formal nomenclature for describing poorly understood concepts like kernels and tasks.

Moss, Nicholas↗
DOE OSTI2016

Flexible Computer Science Infrastructure (FleCSI)

FleCSI is a compile-time configurable framework designed to support multi-physics application development. As such, FleCSI attempts to provide a very general set of infrastructure design patterns that can be specialized and extended to suit the needs of a broad variety of solver and data requirements. Current support includes multi-dimensional mesh topology, mesh geometry, and mesh adjacency information, n-dimensional hashed-tree data structures, graph partitioning interfaces, and dependency closures. FleCSI also introduces a functional programming model with control, execution, and data abstractions that are consistent with both MPI and state-of-the-art task-based runtimes such as Legion and Charm++. The FleCSI abstraction layer provides the developer with insulation from the underlying runtime, while allowing support for multiple runtime systems, including conventional models like asynchronous MPI. The intent is to give developers a concrete set of user-friendly programming tools that can be used now, while allowing flexibility in choosing runtime implementations and optimizations that can be applied to architectures and runtimes that arise in the future. The control and execution models in FleCSI also provide formal nomenclature for describing poorly understood concepts like kernels and tasks.

Bergen, Ben↗
DOE OSTI2018

Establishing mesh topology in multi-material cells: enabling technology for robust and accurate multi-material simulations

Real world problems are typically multi-material, combining materials such as gases, liquids and solids that have very different properties. The material interfaces may be fixed in time or can be a part of the solution, as in fluid-structure interactions or air-water dynamics, and therefore move and change shape. In such problems the computational mesh may be non-conformal to interfaces due to complexity of these interfaces, presence of small fractions of materials, or because the mesh does not move with the flow, as in the arbitrary Lagrangian–Eulerian (ALE) methods. In order to solve problems of interest on such meshes, interface reconstruction methods are usually used to recover an approximation of material regions within the cells. For a cell intersecting multiple material regions, these approximations of contained subregions can be considered as single-material subcells in a local mesh that we call a minimesh. In this paper, we discuss some of the requirements that discretization methods have on topological information in the resulting hierarchical meshes and present an approach that allows incorporating the buildup of sufficiently detailed topology into the nested dissections based PLIC-type reconstruction algorithms (e.g. Volume-of-Fluid, Moment-of-Fluid) in an efficient and robust manner. Specifically, we describe the X-MOF interface reconstruction algorithm in 2D, which extends the Moment-Of-Fluid (MOF) method to include the topology of minimeshes created inside of multi-material cells and parent-child relations between corresponding mesh entities on different hierarchy levels. X-MOF retains the property of being local to a cell and not requiring external communication, which makes it suitable for massively parallel applications. Here, we demonstrate some scaling results for the X-MOF implementation in Tangram, a modern interface reconstruction framework for exascale computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

SOMAFOAM: An OpenFOAM based solver for continuum simulations of low-temperature plasmas

Here, we report the development of SOMAFOAM, a finite volume framework for performing continuum simulations of low-temperature plasmas. The primary goal of this work is to discuss the features of SOMAFOAM along with representative results provided as examples for a range of operating conditions and geometries. This includes plasma and plasma–dielectric systems operating in direct current, radio frequency, and microwave regimes from pressures as low as 100 mTorr to atmospheric pressure. The code has several useful features including the ability to run massively parallel simulations using arbitrary geometries, structured/unstructured meshes, choice of models such as drift–diffusion/full-momentum at runtime, and species-dependent timesteps to name a few. The verification/validation studies presented include comparison with previously published continuum simulations (low-pressure direct current and radio frequency plasma), with experiments (Gaseous Electronics Conference Reference Cell and microwave microplasma ignited in a split ring resonator), and previously published kinetic simulations (low-pressure radio frequency plasma). Other examples provided include a direct current atmospheric pressure microplasma bounded by dielectric sidewalls and a helium–nitrogen plasma ignited using a needle electrode facing a dielectric. The performance of the code is also discussed with serial and distributed memory parallel runs demonstrated up to 512 cores. The design and implementation of the code in a modular object-oriented framework allows for easy extension and seamless coupling with other codes and can be expected to play an important role in both academia and industry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Model, data, and code for paper "Modeling of streamflow in a 30-kilometer-long reach spanning 5 years using OpenFOAM 5.x"

The data package includes data, model, and code that support the analyses and conclusions in the paper titled “modeling of streamflow in a 30-kilometer-long reach spanning 5 years using OpenFOAM 5.x”. The primary goal of this paper is to demonstrate that key streamflow properties such as water depth, flow velocity, and dynamic pressure in a natural river at 30-kilometer scale over 5 years can be reliably and efficiently modeled using the computational framework presented in this paper. To support the paper, various data types from remote sensing, field observations, and computational models are used. Specific details are described as follows. Firstly, the river bathymetry data was obtained from a Light Detection and Ranging (LiDAR) survey. This data is then converted to a triangulated surface format, STL, for mesh generation in OpenFOAM. The STL data can be found in Model_Setups/BaseCase_2013To2015/constant/triSurface. The OpenFOAM mesh generated using this STL file can be found in constant/polyMesh. Other model setups, boundary and initial conditions can be found in /system and /0.org under folder BaseCase_2013To2015. A similar data structure can also be found in BaseCase_2018To2019 for the simulations during 2018 and 2019. Secondly, the OpenFOAM simulations need the upstream discharge and water depth information at the upstream boundary to drive the model. These data are generated from a one-dimensional hydraulic model and the data can be found under the folder Model_Setups /1D model Mass1 data. The mass1_65.csv and mass1_191.csv files include the results of the 1D model at the model inlet and outlet, respectively. The Matlab source code Mass1ToOFBC20182019.m is used to convert these data into OpenFOAM boundary condition setups.With the above OpenFOAM model, it can generate data for water surface elevation, flow velocity, and dynamic pressure. In this paper, the water surface elevation was measured at 7 locations during different periods between 2011 and 2019. The exact survey locations (see Fig1_SurveyLocations.txt) can be found in folder Fig_1. The variation of water stage over time at the 7 locations can be found in folder /Observation_WSE. The data type include .txt, .csv, .xlsx, and .mat. The .mat data can be loaded by Matlab.We also measured the flow velocities at 12 cross-sections along the river. At each cross-section, we recorded the x, y locations, depth, three velocity components u,v,w. These data are saved to a Matlab format which can be found under folder /Observation_Velocity and /Fig_1. The relative locations of velocity survey locations to the river bathymetry can be found in Figure 1c.The water stage data at the 7 locations from OpenFOAM, 1D, and 2D hydraulic models are also provided to evaluate the long-term performance of 3D models vs 1D/2D models. The water stage data for the 7 locations from OpenFOAM have been saved to .mat format and can be found in /OpenFOAM_WSE. The water stage data from the 1D model are saved in .csv format and can be found in /Mass1_WSE. The water stage from the 2D model is saved as .mat format and can be found in / Mass2_WSEIn addition, the OpenFOAM model outputs the information of hydrostatic and hydrodynamic pressure. They are saved as .mat format under folder /Fig_11/2013_1. As the files are too large, we only uploaded the data for January 2013. The area of different ratio of dynamic pressure to static pressure for all simulation range, i.e., 2013-2015, are saved to .mat format. They can be found in /Fig_11/PA. Further, the data of wall clock time versus the solution time of the OpenFOAM modeling are also saved to .mat format under folder /Fig_13/LogsMat. In summary, the data package contains seven data types, including .txt, .csv, .xlsx, .dat, .stl, .m, and .mat. The former 4 types can be directly open using a text editor or Microsoft Office. The .mat format needs to be read by Matlab. The Matlab source code .m files need to be run with Matlab. The OpenFOAM setups can be visualized in ParaView. The .stl file can be opened in ParaView or Blender. The data in subfolders Fig_1 to Fig_10 and Fig_12 are copied from the aforementioned data folders to generate specific figures for the paper. A readME.txt file is included in each subfolder to further describe how the data in each folder are generated and used to support the paper.Please use the data package's DOI to cite the data package. Please contact yunxiang.chen@pnnl.gov if you need more data related to the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Deciphering supramolecular and polymer-like behavior in metallogels: real-time insights into temperature-modulated gelation and rapid self-assembly dynamics

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture ( L1 + L2 ), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag( I ), Cu( II ), and Fe( III ) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2 , both in the absence and presence of Ag( I ), Dy( III ), Fe( III ), Cu( II ), and Ho( III ), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d 3 (ACN-d 3 ) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d 6 (DMSO-d 6 )/D 2 O and L2 : Fe (1 : 1) in ACN-d 3 exhibited a rare combination of thermally stable correlation lengths and increasing high- q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

Pajoubpong, Jinnipha [Univ. of Cincinnati, OH (Uni↗
DOE OSTI2019

Real and complex valued geometrical optics inverse ray-tracing for inline field calculations

In this work, a 3-D ray based model for computing laser fields in dissipative and amplifying media is presented. The eikonal equation is solved using inverse ray-tracing on a dedicated nonstructured 3-D mesh. Inverse ray-tracing opens the possibility of using Complex Geometrical Optics (CGO), for which we propose a propagation formalism in a finite element mesh. Divergent fields at caustics are corrected using an etalon integral method for fold-type caustics. This method is successfully applied in dissipative media by modifying the ray-ordering and root selection rules, thereby allowing one to reconstruct the field in the entire caustic region. In addition, we demonstrate how caustics in the CGO framework can disappear entirely for sufficiently dissipative media, making the complex ray approach valid in the entire medium. CGO is shown to offer a more precise modeling of laser refraction and absorption in a dissipative medium when compared to Geometrical Optics (GO). In the framework of Inertial Confinement Fusion (ICF), this occurs mostly at intermediate temperatures or at high temperatures close to the critical density. Additionally, GO is invalid at low temperatures if an approximated expression of the permittivity is used. The inverse ray-tracing algorithm for GO and CGO is implemented in the IFRIIT code, in the framework of a dielectric permittivity described in 3-D using a piecewise linear approximation in tetrahedrons. Fields computed using GO and CGO are compared to results from the electromagnetic wave solver LPSE. Excellent agreement is obtained in 1-D linear and nonlinear permittivity profiles. Good agreement is also obtained for ICF-like Gaussian density profiles in 2-D. Finally, we demonstrate how the model reproduces Gaussian beam diffraction using CGO. The IFRIIT code will be interfaced inline to 3-D radiative hydrodynamic codes to describe the nonlinear laser plasma interaction in ICF and high-energy-density plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Computational fluid dynamics investigations of flow, heat transfer, and oxidation in heat recovery steam generator

Modern heat recovery steam generators (HRSGs) operate at elevated temperatures, leading to the formation of oxides inside the tubes of heat exchangers (HXs). This oxide growth reduces the heat recovery efficiency. Moreover, after reaching a certain critical thickness, some oxide scales detach from the tube surface (exfoliation), causing erosion damage to the components downstream. Predicting the metal temperature distribution and associated oxide thickness in the HXs of an HRSG can aid in mitigating these problems. Here, a computational fluid dynamics (CFD) model was developed within the commercial code STAR-CCM+ for the prediction of fluid flow, conjugate heat transfer, and associated oxidation in HRSGs. Moreover, a new Porous Media Model (PMM) method was developed to model the fin effect on the heat transfer in HX, which can substantially reduce the prohibitive computational costs of fin meshes. The developed CFD model was used to conduct a high-fidelity simulation of a real-scale HRSG to investigate flow, heat transfer, and oxide growth. The calculated oxide thickness on different tubes can be used to identify HX regions that require oxide-resistant coatings to prevent exfoliation and ensuing damages. Furthermore, this CFD framework can serve as a reference for future studies that intend to model and investigate high-temperature oxidation in HXs used for any applications.

42 ENGINEERING↗
DOE OSTI2025

Finite domain solution of a hydraulic fracture in a permeable rock

In this work, we present a domain-based algorithm to simulate the propagation of a plane-strain hydraulic fracture in a zero-toughness permeable elastic medium. The algorithm utilizes a domain-based method to solve the elasticity equation and integrates a multi-scale tip asymptote, which is particular to hydraulic fractures, into this framework. This integration is key to accurately model the energy dissipation and the fluid leak-off in the fracture tip region. The algorithm combines a 2D finite volume method (FVM) for solving the elasticity equation with a 1D FVM for solving the nonlinear lubrication equation. Incorporating the far-field asymptotics and using a moving-mesh scheme reduces the computational burden while improving the accuracy of the scheme. The paper concludes with an analysis of the numerical results. This study demonstrates the potential of this domain-based approach for modeling hydraulic fractures in poroelastic media.

Domain-based method↗
DOE OSTI2025

Improvements to MOOSE user workflow through polyhedral elements, automation, and concise physics syntax

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE's broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of NEAMS tools and includes: addition of support for polyhedral elements, incorporation of mesh smoothers for mesh repair, integration of the Physics and ActionComponents systems, expansion of the Convergence system, and exploration of automated input file generation. These five areas of development are fundamental capabilities that will be leveraged by many NEAMS applications.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A comparative study of shear band tracking strategies in three-dimensional finite elements with embedded weak discontinuities

We present a computational framework for the treatment of shear localization in metallic materials under dynamic loading, based on the integration of a shear band tracking strategy into an explicit 3D finite element formulation with embedded weak discontinuities. Within this computational framework, an embedded shear band’s mid-surface is represented by an iso-surface of a level set function, which is obtained by solving a heatconduction type boundary value problem (BVP). The solution of this BVP is carried out either globally over the entire problem domain, or locally at the level of individual elements in the mesh. In this paper, we present a detailed comparison of these global and local algorithmic implementations of the shear band tracking strategy. Numerical results obtained using these two implementations, and using a simplified formulation without shear band tracking, are presented and compared. Moreover, we compare the computational efficiency and parallel scaling performance of the local and global implementations. This comparative study shows that both implementations can simulate the initiation of two independent shear bands and their propagation past each other without merging, whereas only the global implementation can successfully simulate the merging of two branches of a single shear band. This study also confirms that the global implementation is more computationally intensive, since it requires a global system of linear equations associated with the level set BVP to be solved at each time step. Both implementations exhibit very good scalability in domain decomposition-based parallel simulations.

36 MATERIALS SCIENCE↗