Search NASA⌕ Search

SEARCH · Search NASA

Results for “Discrete element models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Modified kinetic theory applied to the shear flows of granular materials

Here, granular materials are characterized by large collections of discrete particles, where the particle-particle interactions are significantly more important than the particle-fluid interactions. The current kinetic theory captures fairly accurately the granular flow behavior in the dilute case, when only binary interactions are significant, but is not accurate at all in the dense flow regime, where multi-particle interactions and contacts must be modeled. To improve the kinetic theory results for granular flows in the dense flow regime, we propose a Modified Kinetic Theory (MKT) model that utilizes the contact duration or cut-off time to account for the complex particle-particle interactions in the dense regime. The contact duration model, also called TC model, is originally proposed by Luding and McNamara to solve the inelastic collapse issue existing in the Inelastic Hard Sphere (IHS) model. This model defines a cut-off time t c such that dissipation is not counted if the time between two consecutive contacts is less than t c . As shown in their study, the use of a cut-off time t c can also reduce the dissipation during multi-particle contacts. In this paper we relate the TC model with the Discrete Element Method (DEM) by choosing the cut-off time t c to be the duration of contact calculated from the linear-spring-dashpot soft-sphere model of the DEM. We examine two types of granular flows: simple shear flow and the plane shear flow, and compare the results of the classical Kinetic Theory (KT) model, the present MKT model, and the DEM model. Here, we show that the MKT model entails a significant improvement over the KT model for simple shear flows at inertial regimes. With the MKT model the calculations are close to the DEM results at solid fractions as high as 0.57. Even for the plane shear flows, where shear rate and solid fraction are inhomogeneous, the results of the MKT model agree very well with the DEM results.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Pellet cladding mechanical interaction modeling using the extended finite element method

Fracturing of light water reactor (LWR) UO{sub 2} pellet has multiple important effects on fuel performance. One particularly important concern is that cracks in the fuel cause elevated stresses in the cladding when pellet cladding mechanical interaction (PCMI) occurs. The extended finite element method (XFEM) is a powerful method to represent arbitrary propagating discrete cracks in finite element models. The use of XFEM has been previously demonstrated for modeling propagating discrete cracks in the BISON fuel performance code. This paper demonstrates an initial application of XFEM to model stress concentrations induced by fuel fractures at the fuel/cladding interface during PCMI. This is demonstrated on a study of a pre-defined stationary crack in a 2D cross-section model of a LWR fuel rod. The results from a model with a discrete crack defined with XFEM compare favorably with the results from a model with the same crack geometry defined in the finite element mesh. This study focuses on benchmarking the use of XFEM for PCMI modeling with a stationary crack, but this technique will be readily extended in the future to consider PCMI in conjunction with arbitrary, physics-driven crack propagation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRSDate not supplied

Monodisperse Single-Material Granular Tribocharging Modeling and Experimental Validation

Charge transfer between insulating grains has been a topic of interest for many years as this phenomenon is extremely important to many areas in industry. Of particular interest to NASA is the behavior of electrically insulative dust grains such as those found on the lunar surface. Whether poured from a scoop during sample collection activities, agitated inside a drum via mining robots, or fluidized by a gas plume, particle-particle interactions between similar granular materials will be widespread on the Moon. Designers hope to have a predictive model for how dust grains are charged, transported, and deposited on flight systems to better understand issues electrostatics may cause in future missions. While difference in work function is often seen as a driver for charge transfer between two materials, this is an incomplete representation for insulative particles. Other asymmetries in the system can also lead to charge being transferred: one such being the difference between static vs dynamic particles. Experiments performed under vacuum in the Electrostatics and Surface Physics Laboratory (ESPL) clearly show that particles having more contacts with other particles tend to charge positively and particles having fewer contacts tend to charge negatively, despite being made from the same material. During these experiments, monodisperse (population of single diameter) spherical particles were held in a reservoir which was then elevated at one end to slope into a Faraday cup used to measure bulk charge of the grains. Care was taken to limit the number of spheres bouncing out of the cup, to isolate the beads from the container itself so that only grain-to-grain interactions occurred, and to assure neutrality of the beads before the experiment began. A discrete element method (DEM) modeling package already incorporating many granular mechanics interactions was augmented to include the electrostatic behaviors seen in experiments. The model can reproduce the experimental results above by tracking the number of contacts between pairs of individual grains and applying a charge transfer condition related to this contact parameter. The experimental results as well as their incorporation into the improved modeling suite will be discussed. Future work includes adding additional asymmetries into the experiments/model such as polydisperse populations of spherical particles and irregularly shaped grains.

electrostatics↗
DOE OSTI2016

Understanding Hydraulic Fracturing: A Multi-Scale Problem

Despite the impact that hydraulic fracturing has had on the energy sector, the physical mechanisms that control its efficiency and environmental impacts remain poorly understood in part because the length scales involved range from nano-meters to kilo-meters. We characterize flow and transport in shale formations across and between these scales using integrated computational, theoretical, and experimental efforts. At the field scale, we use discrete fracture network modeling to simulate production at a well site whose fracture network is based on a site characterization of a shale formation. At the core scale, we use triaxial fracture experiments and a finite-element discrete-element fracture propagation model with a coupled fluid solver to study dynamic crack propagation in low permeability shale. We use lattice Boltzmann pore-scale simulations and microfluidic experiments in both synthetic and real micromodels to study pore-scale flow phenomenon such as multiphase flow and mixing. A mechanistic description and integration of these multiple scales is required for accurate predictions of production and the eventual optimization of hydrocarbon extraction from unconventional reservoirs.

03 NATURAL GAS↗
DOE OSTI2021

Modeling lattice rotation fields from discrete crystallographic slip bands in superalloys

Here in this work, we investigate the relationship between an intense slip band (ISB) and the zone of large lattice rotations that forms ahead of the tip of the ISB. We develop a crystal plasticity finite element model of a discrete ISB lying within an oligocrystalline assembly and calculate the local crystalline stress and lattice rotation fields generated by the ISB. The calculations demonstrate that, first, a region of severe lattice rotations, commonly referred to as a microvolume, does not form without the ISB, and second, large amounts of accumulated slip in the ISB are required to enlarge the microvolume to sizes and rotation magnitudes observed experimentally. Ahead of the ISB tip, the quintessential plastic zone always forms, but the atypical microvolume forms when non-concentrated and spatially diffuse slip is activated by the ISB-induced stress field. This result suggests that the detrimental ISB/microvolume pair will likely appear in pairs of crystals in which transmission of the slip from the ISB is severely blocked by the grain boundary, a hypothesis that we verify with a few target cases.

36 MATERIALS SCIENCE↗
NASA NTRS1986

On the nature of models in remote sensing

An explicit framework can provide a better understanding of remote sensing models and their interrelationships. This framework distinguishes between the scene, which is real and exists on the ground, and the image, which is a collection of spatially arranged masurements drawn from the scene. The scene model generalizes and parameterizes the essential qualities of the scene. Scene models may be discrete, in which the scene model consists of discrete elements with boundaries, or continuous, in which matter and energy flows are taken to be continuous and there are no clear or sharp boundaries in the scene. In the discrete case, there are two possibilities for models: H- and L-resolution. In the H-resolution case, the resolution cells of the image are smaller than the elements, and thus the elements may be individually resolved. In the L-resolution case, the resolution cells are larger than the elements and cannot be resolved. Most canopy models are L-resolution, deterministic, and noninvertible in nature; image processing models, however, tend to be H-resolution, empirical, and invertible. This taxonomy helps add insight to the development of remote sensing theory and point the way to new, productive areas of research.

Strahler, A. H.↗
DOE OSTI2016

Modeling of heat transfer, fluid flow and solidification microstructure of nickel-base superalloy fabricated by laser powder bed fusion

Laser-Powder Bed Fusion (L-PBF), an additive manufacturing process, produces a distinctive microstructure that closely resembles the weld metal microstructure but at a much finer scale. The solidification parameters, particularly temperature gradient and solidification rate, are important to study the as-built microstructure. In the present paper, a computational framework with meso-scale resolution is developed for L-PBF of Inconel ® 718 (IN718), a Ni-base superalloy. The framework combines a powder packing model based on Discrete Element Method and a 3-D transient heat and fluid flow simulation. The latter, i.e., the molten pool model, captures the interaction between laser beam and individual powder particles including free surface evolution, surface tension and evaporation. The solidification parameters, calculated from the temperature fields, are used to assess the solidification morphology and grain size using existing theoretical models. The IN718 coupon built by L-PBF are characterized using optical and scanning electron microscopies. Finally, the experimental data of molten pool size and solidification microstructure are compared to the corresponding simulation results.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A high-order staggered finite-element vertical discretization for non-hydrostatic atmospheric models

Abstract. Atmospheric modeling systems require economical methods to solve the non-hydrostatic Euler equations. Two major differences between hydrostatic models and a full non-hydrostatic description lies in the vertical velocity tendency and numerical stiffness associated with sound waves. In this work we introduce a new arbitrary-order vertical discretization entitled the staggered nodal finite-element method (SNFEM). Our method uses a generalized discrete derivative that consistently combines the discontinuous Galerkin and spectral element methods on a staggered grid. Our combined method leverages the accurate wave propagation and conservation properties of spectral elements with staggered methods that eliminate stationary (2Δx) modes. Furthermore, high-order accuracy also eliminates the need for a reference state to maintain hydrostatic balance. In this work we demonstrate the use of high vertical order as a means of improving simulation quality at relatively coarse resolution. We choose a test case suite that spans the range of atmospheric flows from predominantly hydrostatic to nonlinear in the large-eddy regime. Our results show that there is a distinct benefit in using the high-order vertical coordinate at low resolutions with the same robust properties as the low-order alternative.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Electrical conductivity of porous binary powder mixtures

Simultaneous data of the quasi-static compaction and electrical conductivity of porous, binary powder mixtures have been collected as a function of bulk density. The powder mixtures consist of a metal conductor, either titanium or iron, an insulator, and pores filled with ambient air. The data show a dependency of the conductivity in terms of relative bulk density and metal volume fraction on conductor type and conductor particle characteristics of size and shape. Finally, finite element models using particle domains generated by discrete element method are used to simulate the bulk conductivity near its threshold while the general effective media equation is used to model the conductivity across the compression regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Advanced Physics Models for Particle-Particle Interactions (UCD final report)

The LDRD "Advanced Physics Models for Particle-Particle Interactions” collaborative research with Professor Jennifer Sinclair Curtis and PhD student Chanh Nguyen at the University of California, Davis involved meso-scale, discrete element method (DEM) modeling of micron-sized particles impacting a substrate. Using DEM, physical insight into the details of particle response upon impact can be obtained. Such details provide the type of information necessary to enhance existing continuum or macro-scale simulation tools so that modeling for material strength and particle breakage models is based on particle physics versus empirical relationships. While molecular dynamics simulations of atoms can also provide physical insight into the particle response to impact, the scale of particles that are treated is on the order of angstroms, not microns. This study gives evidence to the ability of the DEM simulation technique to provide such fundamental, detailed insight for micron-sized particles as a function of particle properties and impact velocity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Comparison of three state-of-the-art crystal plasticity based deformation twinning models for magnesium alloys

In magnesium alloys, deformation twinning and its interactions with dislocation slip are responsible for a sigmoidal shape stress–strain behavior and an asymmetrical tension–compression yield strength in magnesium alloys. The sensitivity of twinning to the underlying microstructure renders the crystal plasticity method the most commonly adopted modeling approach for magnesium-twinning. This paper compares three state-of-the-art crystal plasticity-based twinning models from the literature, namely the elastic-viscoplastic self-consistent twinning-detwinning (EVPSC-TDT) model, crystal plasticity finite element model based on enhanced predominate twin reorientation approach (CPFE-ePTR), and the crystal plasticity finite element model based on “discrete twinning” approach (CPFE-DT). A polycrystalline microstructure is simulated with all three methods to compare the resulting stress–strain curves and lattice strains to those from the experimentally measured data. All three methods showed the capability of capturing the experimental results with different levels of accuracy. Additionally, the EVPSC-TDT method avoids solving the finite element matrices and showed the highest computational efficiency. The CPFE-ePTR model shows a higher accuracy in capturing the lattice strain. The CPFE-DT relies on high-resolution finite element mesh and is much slower than the other two methods, but it captured the local deformation concentration and stress reversal phenomena near the twin band, which was not possible with the other two methods. Based on the comparison, guidance for the selection of the appropriate model based on the specific modeling target is provided in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Insight on electrolyte infiltration of lithium ion battery electrodes by means of a new three-dimensional-resolved lattice Boltzmann model

Electrolyte filling takes place between sealing and formation in Lithium Ion Battery (LIB) manufacturing process. This step is crucial as it is directly linked to LIB quality and affects the subsequent time consuming electrolyte wetting process. Although having fast, homogeneous and complete wetting is of paramount importance, this process has not been sufficiently examined and fully understood. For instance, experimentally available data is insufficient to fully capture the complex interplay upon filling between electrolyte and air inside the porous electrode. We report here for the first time a 3D-resolved Lattice Boltzmann Method (LBM) model able to simulate electrolyte filling upon applied pressure of LIB porous electrodes obtained both from experiments (micro X-ray tomography) and computations (stochastic generation, simulation of the manufacturing process using Coarse Grained Molecular Dynamics and Discrete Element Method). The model allows obtaining advanced insights about the impact of the electrode mesostructures on the speed of electrolyte impregnation and wetting, highlighting the importance of porosity, pore size distribution and pores interconnectivity on the filling dynamics. Furthermore, we identify scenarios where volumes with trapped air (dead zones) appear and evaluate the impact of those on the electrochemical behavior of the electrodes.

25 ENERGY STORAGE↗
DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗
DOE OSTI2020

A Review of Computational Models for the Flow of Milled Biomass Part II: Continuum-Mechanics Models

The design of efficient material-handling systems for milled lignocellulosic biomass is challenging due to their complex particle morphologies and frictional interactions. Computational modeling, including the discrete element method (DEM) and continuum-based finite-element/volume methods, may offer scientific insight and predictive capabilities for the flow of milled biomass in hoppers and feeders. Herein, this article (Part II) presents a review of current state-of-the-art continuum models for the flow of milled biomass, whereas DEM models are reviewed in a companion article (Part I). Advances of numerical methods to solve the global governing equations are discussed first, followed by a comprehensive review of constitutive models for granular materials, including Drucker–Prager, hypoplastic, Cambridge-type, inertial-rheology, and nonlocal granular fluidity models. Specifically, we provide in-depth discussion on the suitability of those models for milled lignocellulosic biomass materials in terms of nonlinear elasticity, dependence of flow strength on pressure, density and shear rate, and compaction (dilation) associated with hardening (softening). Furthermore, our study shows that, despite the recent advances in continuum granular flow modeling, the most suitable constitutive models still need further development to account for material parametrization, multiflow regimes, and multiscale behavior before they can be reliably used to optimize the design and operation of biomass handling systems.

09 BIOMASS FUELS↗
NASA NTRS2014

Elastic Model Transitions: A Hybrid Approach Utilizing Quadratic Inequality Constrained Least Squares (LSQI) and Direct Shape Mapping (DSM)

A method for transitioning linear time invariant (LTI) models in time varying simulation is proposed that utilizes a hybrid approach for determining physical displacements by augmenting the original quadratically constrained least squares (LSQI) algorithm with Direct Shape Mapping (DSM) and modifying the energy constraints. The approach presented is applicable to simulation of the elastic behavior of launch vehicles and other structures that utilize discrete LTI finite element model (FEM) derived mode sets (eigenvalues and eigenvectors) that are propagated throughout time. The time invariant nature of the elastic data presents a problem of how to properly transition elastic states from the prior to the new model while preserving motion across the transition and ensuring there is no truncation or excitation of the system. A previous approach utilizes a LSQI algorithm with an energy constraint to effect smooth transitions between eigenvector sets with no requirement that the models be of similar dimension or have any correlation. This approach assumes energy is conserved across the transition, which results in significant non-physical transients due to changing quasi-steady state energy between mode sets, a phenomenon seen when utilizing a truncated mode set. The computational burden of simulating a full mode set is significant so a subset of modes is often selected to reduce run time. As a result of this truncation, energy between mode sets may not be constant and solutions across transitions could produce non-physical transients. In an effort to abate these transients an improved methodology was developed based on the aforementioned approach, but this new approach can handle significant changes in energy across mode set transitions. It is proposed that physical velocities due to elastic behavior be solved for using the LSQI algorithm, but solve for displacements using a two-step process that independently addresses the quasi-steady-state and non-steady-state contributions to the elastic displacement. For structures subject to large external forces, such as thrust or atmospheric drag, it is imperative to capture these forces when solving for elastic displacement. To simplify the mathematical formulation, assumptions are made regarding mass matrix normalization, constant external forcing, and constant viscous damping. These simplifications allow for direct solutions to the quasi-steady-state displacements through a process titled Direct Shape Mapping. DSM solves for the displacements using the eigenvalues of the elastic modes and the external forcing and returns a set of elastic displacements dictated by the eigenvectors of the post-transition mode set. For the non-steady-state contributions to displacement we formulate a LSQI problem that is constrained by energy of the non-steady state terms. The contributions from the quasi-steady-state and non-steady state solutions are then combined to obtain the physical displacements associated with the new set of eigenvectors. Results for the LSQI-DSM approach show significant reduction/complete removal of transients across mode set transitions while maintaining elastic motion from the prior state. For time propagation applications employing discrete elastic models that need to be transitioned in time and where running with full a full mode set is not feasible, the method developed offers a practical solution to simulating vehicle elasticity.

Hannan, Mike R.↗
NASA NTRS2021

Charged Particle Dynamics in Lunar Environment

Current state-of-the-art (SOA) granular gas dynamics models used to explain rocket plume impingement physics have not taken into account the natural or induced electrostatic environment of the lunar surface, nor the effect of charged regolith grains being present in the plume plasma. This work improved upon the SOA by adding long-range and contact inter-particle electrostatic interactions to a granular mechanics discrete element method (DEM) modeling software package. Experiments have been tentatively selected to fly on a lunar gravity Blue Origin New Shepard flight through the Flight Opportunities Program (FOP). These experiments will directly provide inputs into the models discussed in this report to provide validation from a more relevant environment than may be produced in the lab.

James Phillips↗
DOE OSTI2019

Local and nonlocal phase-field models of tumor growth and invasion due to ECM degradation

We present and analyze new multi-species phase-field mathematical models of tumor growth and ECM invasion. The local and nonlocal mathematical models describe the evolution of volume fractions of tumor cells, viable cells (proliferative and hypoxic cells), necrotic cells, and the evolution of matrix-degenerative enzyme (MDE) and extracellular matrix (ECM), together with chemotaxis, haptotaxis, apoptosis, nutrient distribution, and cell-to-matrix adhesion. We provide a rigorous proof of the existence of solutions of the coupled system with gradient-based and adhesion-based haptotaxis effects. In addition, we discuss finite element discretizations of the model, and we present the results of numerical experiments designed to show the relative importance and roles of various effects, including cell mobility, proliferation, necrosis, hypoxia, and nutrient concentration on the generation of MDEs and the degradation of the ECM.

Mathematics↗
DOE OSTI2020

Multi-physics modeling of injected nanoparticles effect on remediation of CO 2 leakage through cracks

One potential risk in CO 2 sequestration is the leakage of carbon dioxide, which can result in contamination of underground water, creating potential threats to existing ecosystems. The common leakage pathway is through the pre-existing fractures or discontinuities within cement in the wellbore, incurred by the environmental conditions imposed on the cement. Injecting nanoparticles into pre-existing cracks is one of the most recently proposed ideas for mitigating fracture propagation in cement CO 2 sequestration. To demonstrate the feasibility of this new technology, a numerical approach was taken in this work, as it is challenging to investigate it in a laboratory setting. We proposed a coupled ALE (Arbitrary Lagrangian–Eulerian)–DEM (Discrete Element Method)–peridynamic modeling strategy within the LS-Dyna package to investigate the intertwined interaction among the CO 2 fluid flow, native fluid (e.g., brine), particle clusters, and cracks within the cement. The numerical results demonstrate that injected nanoparticles can effectively reduce the pressure exerted on the crack surface. Accordingly, the potential fracture propagation at the crack tip would be reduced compared to corresponding cases without nanoparticels as pressurized by fluid flow. This result verifies the effectiveness of proposed nanoparticle injection technology. Finally, using this established modeling strategy, the effect of filling particles on the fracture mitigation for different crack geometries (e.g. particle cluster patterns, aspect ratio of crack aperture and length) and CO 2 reservoir pressure are examined. The result shows that injected particles successfully reduce the fracture propagation in these scenarios.

42 ENGINEERING↗