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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Sequentially coupled flow and geomechanical simulation with a discrete fracture model for analyzing fracturing fluid recovery and distribution in fractured ultra-low permeability gas reservoirs

More accurate characterization and prediction of the in-situ distribution of fracturing fluid in fractured reservoirs are needed for enhancing well productivity. In this study, an implicit-sequentially coupled flow/geomechanics simulator incorporating an efficient discrete fracture model is developed to model fluid distribution and recovery performance of ultra-low permeability gas reservoirs. The finite-volume and finite-element methods are used for space discretization of the flow and geomechanics equations, respectively, while the backward Euler method is employed for time discretization. The flow and geomechanics equations are solved sequentially based on fixed-stress splitting. An efficient discrete-fracture model is used to explicitly model the fractured system. Flexible unstructured gridding is employed to model arbitrarily-oriented fractures. The interrelations among pore volume, permeability and geomechanical conditions are considered dynamically using two-way coupled flow and geomechanics computations. The geometry of fracture (networks) due to hydraulic fracturing has significant impacts on the fracturing fluid recovery efficiency and ensuing fluid distribution. Under the same injection volume, the fracturing fluid recovery is higher when the fracture geometry is planar. Fluid recovery is relatively lower whenever natural fractures are activated during fracturing treatments; flowback time is also shortened when complex fracture network with enlarged fracture interface is present. Fracturing fluid in hydraulic fractures may leak off into the natural fractures and subsequently imbibes into the surrounding matrix due to capillarity effects. The fracturing fluid recovery and in-situ fluid distribution are sensitive to the shut-in duration and fracture closure behavior. This study analyzes the coupled flow-geomechanical responses of fractured gas reservoirs during the post-fracturing periods. Understanding the fate of the fracturing fluid can provide insights on, to some extent, the stimulated fracture volume, size of the water invasion zone, and efficiency of the fracturing design. The simulation predictions can also provide more accurate initial reservoir conditions (e.g. distributions of different phases and pressure) for long-term well performance estimation.

42 ENGINEERING↗
DOE OSTI2026

A Full-Induction Magnetohydrodynamics Solver for Liquid Metal Fusion Blankets in Vertex-CFD

Multiphysics modeling of liquid metal fusion blankets, which produce tritium and convert energy of neutrons created via fusion reactions into heat, is crucial for predicting performance, ensuring structural integrity, and optimizing energy production. While traditional blanket modeling of liquid metal flows during normal steady operating conditions commonly employs the inductionless approximation of the magnetohydrodynamics (MHD) equations, transient scenarios, when the plasma-confining magnetic field varies on millisecond time scales, require a full-induction MHD approach that dynamically evolves the magnetic field via the time-dependent induction equation. This paper presents the formulation, implementation, and initial verification of a full-induction MHD solver integrated within the open-source Vertex-CFD framework, which aims to achieve tight multiphysics coupling, a flexible software design enabling easy extension and addition of physics models, and performance portability across computing platforms. The solver utilizes finite element spatial discretization, implicit Runge–Kutta time integration, and an inexact Newton method to solve the resulting discrete nonlinear system, leveraging Trilinos packages for efficient computation. Verification against selected benchmark problems demonstrates accuracy and robustness of the solver. Furthermore, when the solver is applied to an idealized blanket model in 2.5D and full 3D, results obtained with Vertex-CFD are in good agreement with recently published quasi-2D simulations. These findings establish a computational foundation for future simulations of transient MHD phenomena in liquid metal blankets with Vertex-CFD, and open avenues for future extensions and performance optimizations.

Endeve, Eirik [ORNL] (ORCID:0000000312519507)↗
DOE OSTI2020

A Condensed Constrained Nonconforming Mortar-Based Approach for Preconditioning Finite Element Discretization Problems

This paper presents and studies an approach for constructing auxiliary space preconditioners for finite element problems using a constrained nonconforming reformulation that is based on a proposed modified version of the mortar method. The well-known mortar finite element discretization method is modified to admit a local structure, providing an element-by-element or subdomain-by-subdomain assembly property. This is achieved via the introduction of additional trace finite element spaces and degrees of freedom (unknowns) associated with the interfaces between adjacent elements or subdomains. The resulting nonconforming formulation and a reduced-via-static-condensation Schur complement form on the interfaces are used in the construction of auxiliary space preconditioners for a given conforming finite element discretization problem. Overall, the properties of these preconditioners are studied and their performance is illustrated on model second order scalar elliptic problems utilizing high order elements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Dirichlet absorbing boundary conditions for classical and peridynamic diffusion-type models

Diffusion-type problems in (nearly) unbounded domains play important roles in various fields of fluid dynamics, biology, and materials science. The aim of this paper is to construct accurate absorbing boundary conditions (ABCs) suitable for classical (local) as well as nonlocal peridynamic (PD) diffusion models. The main focus of the present study is on the PD diffusion formulation. The majority of the PD diffusion models proposed so far are applied to bounded domains only. In this study, we propose an effective way to handle unbounded domains both with PD and classical diffusion models. For the former, we employ a meshfree discretization, whereas for the latter the finite element method (FEM) is employed. The proposed ABCs are time-dependent and Dirichlet-type, making the approach easy to implement in the available models. The performance of the approach, in terms of accuracy and stability, is illustrated by numerical examples in 1D, 2D, and 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Forward and inverse modeling of fault transmissibility in subsurface flows

Characterizing physical properties of faults, such as their transmissibility, is crucial for performing predictive numerical simulation of subsurface flows, such as those encountered in petroleum engineering and remediation of subsurface contamination. Here, this paper provides a complete investigation of the inverse problem for fault transmissibility in subsurface flow models, under appropriate assumptions on fault structure. In particular, the following aspects are considered: 1) fault modeling and well-posedness of the forward problem; 2) finite element (FEM) discretizations of the forward problem and their rigorous a priori convergence analysis; 3) Well-posedness of the Bayesian inverse problem, FEM discretization of the infinite dimensional Bayesian inverse formulation, and its rigorous a priori analysis. Moreover, computation of the maximum a posteriori (MAP) point via fast inexact Newton-conjugate gradient optimization and a Laplace approximation of the Bayesian posterior are also presented. Numerical results illustrate the use of the proposed fault model in forward and inverse problems for subsurface flows in two dimensional domains with multiple faults.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Towards a NEAMS-based high-fidelity model of the MARVEL reactor

This report outlines the progress of Idaho National Laboratory in developing a high-fidelity and high-resolution model of the Microreactor Applications Research Validation and Evaluation reactor. The model was developed under the Nuclear Energy Advanced Modeling and Simulation microreactor application driver at Idaho National Laboratory. The overarching objective of this activity is the development of a high-fidelity multiphysics MARVEL model using NEAMS tools, and to verify and validate NEAMS tools against MARVEL reference simulation and experimental data, respectively. This is a unique opportunity to conduct multiphysics analysis on a soon-to-be-deployed microreactor. This multiphysics model developed under the NEAMS-funded INL microreactor application driver leverages three single-physics models coupled via the MOOSE’s MultiApp and Transfer systems. The latter systems enable in-memory data transfer between MOOSE-based and MOOSE-wrapped applications. The first single-physics model, that functions as main application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). Several optimization flags that were developed by the Griffin developer team were beta-tested to enhance the solver’s performance. These include the combined use of using_average_xs and update_averaged_xs_on that enable to avoid expensive on-the-fly cross sections evaluations at each linear iterations in favor of evaluations of the macroscopic cross sections at each Picard iteration. The second single-physics model uses BISON to handle solid heat transfer and asymptotic hydrogen redistribution analysis in the fuel. While the model returns consistent results for the temperature and hydrogen distribution in the fuel, a mismatch was noticed in the calculated temperature in the reflector due to the value of the gap conductance used in our model. Ongoing investigations are being performed to assess the origin of this discrepancy. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. A first verification was also performed showing good agreement in terms of mass flow rate and inlet temperature. All mesh files were generated using the MOOSE Reactor module, removing the need for external meshing tools. Notably, this workscope represents one of the initial applications of the MOOSE Reactor module for modeling highly irregular geometries. The use of the reactor module significantly streamlined the mesh generation process. The full multiphysics mode, that combines all the single physics models, was leveraged to conduct initial steady-state multiphysics simulations to compute power, and temperature distribution in the reactor. Initial testing was performed for transient simulations as well. In this case, the new checkpoint restart capability for eigenvalue calculations was tested showing the capability for streamlined restart of transient calculations. Future work will focus on improving the fidelity of the model by performing comprehensive code-to-code comparisons. For instance, the full-core Griffin neutronics model will be benchmarked against MCNP reference results, that were provided by the MARVEL design team. Additionally, the SAM T/H model will be verified against reference RELAP-5 results for selected accident scenarios. Besides code-to-code verification exercises, the model fidelity will be improved by replacing the single-channel SAM model with a more complex SAM-Pronghorn coupled model, in which the sub-channel capability is deployed to obtain radial temperature resolution in the coolant. This model will be developed in synergy with the NEAMS thermal hydraulics team.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Experimental measurements of gas-particle flows in large-scale strippers

Measurements of gas–solid particle flow in a large-scale stripper unit are reported. The experiments target industrial (pilot) scale measurements of gas-particle flow that can be used to validate numerical methods for modeling multiphase flows, such as computational fluid dynamics coupled to the discrete element method (CFD-DEM). Specifically, experiments were performed with Geldart Group B (533 µm) glass beads in a stripper unit. In general, previous CFD-DEM validation datasets were performed in benchtop experimental systems and limited to O(10 5 ) particles. Here, in this work, the number of particles in the isolated section of the stripper is O(10 7 ) for all tests. Measurements are reported for a ~2 m tall section of the ~1 m diameter stripper. Radial mass flux profiles measured at five axial positions and three axial pressure drop measurements are reported for six operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multiscale design of nonlinear materials using a Eulerian shape optimization scheme

Motivated by recent advances in manufacturing, the design of materials is the focal point of interest in the material research community. One of the critical challenges in this field is finding optimal material microstructure for a desired macroscopic response. This work presents a computational method for the mesoscale-level design of particulate composites for an optimal macroscale-level response. The method relies on a custom shape optimization scheme to find the extrema of a nonlinear cost function subject to a set of constraints. Three key “modules” constitute the method: multiscale modeling, sensitivity analysis, and optimization. Multiscale modeling relies on a classical homogenization method and a nonlinear NURBS-based generalized finite element scheme to efficiently and accurately compute the structural response of particulate composites using a nonconformal discretization. A three-parameter isotropic damage law is used to model microstructure-level failure. An analytical sensitivity method is developed to compute the derivatives of the cost/constraint functions with respect to the design variables that control the microstructure's geometry. The derivation uncovers subtle but essential new terms contributing to the sensitivity of finite element shape functions and their spatial derivatives. Several structural problems are solved to demonstrate the applicability, performance, and accuracy of the method for the design of particulate composites with a desired macroscopic nonlinear stress-strain response.

42 ENGINEERING↗
DOE OSTI2022

The Schwarz Alternating Method for the Seamless Coupling of Nonlinear Reduced Order Models and Full Order Models

Projection-based model order reduction allows for the parsimonious representation of full order models (FOMs), typically obtained through the discretization of a set of partial differential equations (PDEs) using conventional techniques (e.g., finite element, finite volume, finite difference methods) where the discretization may contain a very large number of degrees of freedom. As a result of this more compact representation, the resulting projection-based reduced order models (ROMs) can achieve considerable computational speedups, which are especially useful in real-time or multi-query analyses. One known deficiency of projection-based ROMs is that they can suffer from a lack of robustness, stability and accuracy, especially in the predictive regime, which ultimately limits their useful application. Another research gap that has prevented the widespread adoption of ROMs within the modeling and simulation community is the lack of theoretical and algorithmic foundations necessary for the “plug-and-play” integration of these models into existing multi-scale and multi-physics frameworks. This paper describes a new methodology that has the potential to address both of the aforementioned deficiencies by coupling projection-based ROMs with each other as well as with conventional FOMs by means of the Schwarz alternating method [41]. Leveraging recent work that adapted the Schwarz alternating method to enable consistent and concurrent multiscale coupling of finite element FOMs in solid mechanics [35, 36], we present a new extension of the Schwarz framework that enables FOM-ROM and ROM-ROM coupling, following a domain decomposition of the physical geometry on which a PDE is posed. In order to maintain efficiency and achieve computation speed-ups, we employ hyper-reduction via the Energy-Conserving Sampling and Weighting (ECSW) approach [13]. We evaluate the proposed coupling approach in the reproductive as well as in the predictive regime on a canonical test case that involves the dynamic propagation of a traveling wave in a nonlinear hyper-elastic material.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing

This Laboratory Directed Research and Development project developed and applied closely coupled experimental and computational tools to investigate powder compaction across multiple length scales. The primary motivation for this work is to provide connections between powder feedstock characteristics, processing conditions, and powder pellet properties in the context of powder-based energetic components manufacturing. We have focused our efforts on multicrystalline cellulose, a molecular crystalline surrogate material that is mechanically similar to several energetic materials of interest, but provides several advantages for fundamental investigations. We report extensive experimental characterization ranging in length scale from nanometers to macroscopic, bulk behavior. Experiments included nanoindentation of well-controlled, micron-scale pillar geometries milled into the surface of individual particles, single-particle crushing experiments, in-situ optical and computed tomography imaging of the compaction of multiple particles in different geometries, and bulk powder compaction. In order to capture the large plastic deformation and fracture of particles in computational models, we have advanced two distinct meshfree Lagrangian simulation techniques: 1.) bonded particle methods, which extend existing discrete element method capabilities in the Sandia-developed , open-source LAMMPS code to capture particle deformation and fracture and 2.) extensions of peridynamics for application to mesoscale powder compaction, including a novel material model that includes plasticity and creep. We have demonstrated both methods for simulations of single-particle crushing as well as mesoscale multi-particle compaction, with favorable comparisons to experimental data. We have used small-scale, mechanical characterization data to inform material models, and in-situ imaging of mesoscale particle structures to provide initial conditions for simulations. Both mesostructure porosity characteristics and overall stress-strain behavior were found to be in good agreement between simulations and experiments. We have thus demonstrated a novel multi-scale, closely coupled experimental and computational approach to the study of powder compaction. This enables a wide range of possible investigations into feedstock-process-structure relationships in powder-based materials, with immediate applications in energetic component manufacturing, as well as other particle-based components and processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coarse Graining Discrete Element Method Information in Particle-in-Cell Length Scales Using a Machine Learning Approach

This report details the development of a machine learning (ML)-driven framework to coarse-grain inter-particle collision dynamics from high-fidelity Discrete Element Method (DEM) simulations to Particle-in-Cell (PIC) scales for gas-solid systems. Traditional PIC models, while computationally efficient, rely on empirical granular stress formulations that fail to capture the full complexity of collision physics, particularly the heterogeneity in particle dynamics. This study adopts a bottom-up approach, integrating insights from DEM simulations to improve the physical fidelity and interpretability of PIC-scale models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A High-Performance Discrete-Element Framework for Simulating Flow and Jamming of Moisture Bearing Biomass Feedstocks

We developed and verified a high-performance open-source discrete element method (DEM) solver with simultaneously-supported feedstock-specific interaction models, including bonded-sphere, liquid bridge, cohesion, and non-linear contact models. Our solver uses parallel data structures on hybrid central and graphics processing unit (CPU/GPU) architectures, with favorable strong scaling performance observed for large problem sizes comprised of (100 M particles), and 4X single-node GPU speedup. The particles for corn stover feedstock were conceptualized and calibrated based on experimental measurements and results. Sensitivity analyses demonstrate that the mass flow rate from a wedge hopper is governed primarily by moisture content, friction coefficient, and cohesion energy density. The model is used to reproduce experimentally observed hopper jamming results, highlighting that the experimental no-flow trends can only be achieved by using non-spherical particles, liquid bridge and cohesion models, highlighting the importance of using concurrent feedstock specialized models for the effective representation of biomass material handling problems.

bioenergy↗
DOE OSTI2024

3D modeling of deep borehole electromagnetic measurements with energized casing source for fracture mapping at the Utah Frontier Observatory for Research in Geothermal Energy

Here, we present a 3D numerical modelling analysis evaluating the deployment of a borehole electromagnetic measurement tool to detect and image a stimulated zone at the Utah Frontier Observatory for Research in Geothermal Energy geothermal site. As the depth to the geothermal reservoir is several kilometres and the size of the stimulated zone is limited to several 100 m, surface-based controlled-source electromagnetic measurements lack the sensitivity for detecting changes in electrical resistivity caused by the stimulation. To overcome the limitation, the study evaluates the feasibility of using a three-component borehole magnetic receiver system at the Frontier Observatory for Research in Geothermal Energy site. To provide sufficient currents inside and around the enhanced geothermal reservoir, we use an injection well as an energized casing source. To efficiently simulate energizing the injection well in a realistic 3D resistivity model, we introduce a novel modelling workflow that leverages the strengths of both 3D cylindrical-mesh-based electromagnetic modelling code and 3D tetrahedral-mesh-based electromagnetic modelling code. The former is particularly well-suited for modelling hollow cylindrical objects like casings, whereas the latter excels at representing more complex 3D geological structures. In this workflow, our initial step involves computing current densities along a vertical steel-cased well using a 3D cylindrical electromagnetic modelling code. Subsequently, we distribute a series of equivalent current sources along the well's trajectory within a complex 3D resistivity model. We then discretize this model using a tetrahedral mesh and simulate the borehole electromagnetic responses excited by the casing source using a 3D finite-element electromagnetic code. This multi-step approach enables us to simulate 3D casing source electromagnetic responses within a complex 3D resistivity model, without the need for explicit discretization of the well using an excessive number of fine cells. We discuss the applicability and limitations of this proposed workflow within an electromagnetic modelling scenario where an energized well is deviated, such as at the Frontier Observatory for Research in Geothermal Energy site. Using the workflow, we demonstrate that the combined use of the energized casing source and the borehole electromagnetic receiver system offer measurable magnetic field amplitudes and sensitivity to the deep localized stimulated zone. The measurements can also distinguish between parallel-fracture anisotropic reservoirs and isotropic cases, providing valuable insights into the fracture system of the stimulated zone. Besides the magnetic field measurements, vertical electric field measurements in the open well sections are also highly sensitive to the stimulated zone and can be used as additional data for detecting and imaging the target. We can also acquire additional multiple-source data by grounding the surface electrode at various locations and repeating borehole electromagnetic measurements. This approach can increase the number of monitoring data by several factors, providing a more comprehensive dataset for analysing the deep-localized stimulated zone. The numerical analysis indicates that it is feasible to use the combination of the energized casing and downhole electromagnetic measurements in monitoring localized stimulated zone at large depths.

58 GEOSCIENCES↗
DOE OSTI2021

Impact Fracture and Fragmentation of Glass via the 3D Combined Finite-Discrete Element Method

A driving technical concern for the automobile industry is their assurance that developed windshield products meet Federal safety standards. Besides conducting innumerable glass breakage experiments, product developers also have the option of utilizing numerical approaches that can provide further insight into glass impact breakage, fracture, and fragmentation. The combined finite-discrete element method (FDEM) is one such tool and was used in this study to investigate 3D impact glass fracture processes. To enable this analysis, a generalized traction-separation model, which defines the constitutive relationship between the traction and separation in FDEM cohesive zone models, was introduced. The mechanical responses of a laminated glass and a glass plate under impact were then analyzed. For laminated glass, an impact fracture process was investigated and results were compared against corresponding experiments. Correspondingly, two glass plate impact fracture patterns, i.e., concentric fractures and radial fractures, were simulated. The results show that for both cases, FDEM simulated fracture processes and fracture patterns are in good agreement with the experimental observations. The work demonstrates that FDEM is an effective tool for modeling of fracture and fragmentation in glass.

42 ENGINEERING↗
DOE OSTI2024

Stabilized bases for high-order, interpolation semi-Lagrangian, element-based tracer transport

In a computational fluid model of the atmosphere, the advective transport of trace species, or tracers, can be computationally expensive. For efficiency, models often use semi-Lagrangian advection methods. High-order interpolation semi-Lagrangian (ISL) methods, in particular, can be extremely efficient, if the problem of property preservation specific to them can be addressed. Atmosphere models often use geometrically and logically nonuniform grids for efficiency and, as a result, element-based discretizations. Such grids and discretizations make stability a particular problem for ISL methods. Generally, high-order, element-based ISL methods that use the natural polynomial interpolant associated with a nodal finite-element discretization are unstable. Here, we derive new bases having order of accuracy up to nine, with positive nodal weights, that stabilize the element-based ISL method. We use these bases to construct the linear advection operator in the property-preserving Interpolation Semi-Lagrangian Element-based Transport (Islet) method. Then we discuss key software implementation details. Finally, we show performance results for the Energy Exascale Earth System Model's atmosphere dynamical core, comparing the original and new transport methods. These simulations used up to 27,600 Graphical Processing Units (GPU) on the Oak Ridge Leadership Computing Facility's Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

An index to characterize gas‐solid and solid‐solid mixing from average volume fraction fields

Abstract A mixing index based on solid volume fraction fields is developed for gas‐solid flows. Conventional mixing indices are based on particle realizations of granular mixing and are applicable to experimental data or discrete element method simulations. However, these indices cannot be used as‐is for multifluid models, and an index for characterizing mixing in gas‐solid flows from continuous fields is needed. The performance of the new mixing index is tested in two applications. The first is a 3D simulation of the mixing of biomass and sand in a fluidized bed reactor, and the second is a 2D simulation of binary particle segregation in a fluidized bed. The simulations are performed using OpenFOAM®. The mixing index is used to quantify gas‐solid mixing using solid volume fractions and solid‐solid mixing using solid fractions. The formulation of conventional mixing indices is extended to be used with solid volume fractions fields, and methods for performance improvement are presented.

09 BIOMASS FUELS↗
DOE OSTI2022

Perovskite Sorbent Oxygen Separation Modeling with MFiX

This document chronicles the development and implementation of computational kinetic rate models that capture absorption and desorption characteristics of the National Energy Technology Laboratory (NETL) developed perovskite, Sr 1-x Ca x FeO 3-δ . Two paths to create accurate kinetic rates were followed: (1) an isothermal rate approach where thermogravimetric (TGA) data are recast as oxygen capacities through a pseudo-second order Lagergren equation (He et al., 2009); and (2) a more traditional Arrhenius approach where experimental data are fit with a power law model to derive associate activation energies (Bulfin et al., 2020a). For reference, the mathematics and associate experimental strategies that support these derivations are included in this report. In addition, computational fluid dynamics (CFD) models were developed to utilize both kinetic rate formulations and applied to simulate oxygen uptake and release in small scale scenarios. The program Multiphase Flow with interphase eXchanges (MFiX) was used to create: (1) discrete element method (DEM) simulations of a single tube of granular perovskite experiencing isothermal O 2 -absorption; and desorption and (2) two-fluid-model (TFM) non-isothermal simulations of perovskite O 2 -absorption and desorption tubes that share a wall. Conjugate heat transfer between steel walled tubes and the perovskite bed were managed with user-defined functions. As the project moves to simulating larger scale devices that will require more robust conjugate heat transfer methods, developed kinetic rates and associate methodologies have been recast for use in the ANSYS Fluent CFD program.

36 MATERIALS SCIENCE↗