Results for “discretization methods” — Page 26

NASA NTRS2008

Adjoint-Based Methodology for Time-Dependent Optimization

This paper presents a discrete adjoint method for a broad class of time-dependent optimization problems. The time-dependent adjoint equations are derived in terms of the discrete residual of an arbitrary finite volume scheme which approximates unsteady conservation law equations. Although only the 2-D unsteady Euler equations are considered in the present analysis, this time-dependent adjoint method is applicable to the 3-D unsteady Reynolds-averaged Navier-Stokes equations with minor modifications. The discrete adjoint operators involving the derivatives of the discrete residual and the cost functional with respect to the flow variables are computed using a complex-variable approach, which provides discrete consistency and drastically reduces the implementation and debugging cycle. The implementation of the time-dependent adjoint method is validated by comparing the sensitivity derivative with that obtained by forward mode differentiation. Our numerical results show that O(10) optimization iterations of the steepest descent method are needed to reduce the objective functional by 3-6 orders of magnitude for test problems considered.

Yamaleev, N. K.↗

DOE OSTI2013

Development of parallel DEM for the open source code MFIX

The paper presents the development of a parallel Discrete Element Method (DEM) solver for the open source code, Multiphase Flow with Interphase eXchange (MFIX) based on the domain decomposition method. The performance of the code was evaluated by simulating a bubbling fluidized bed with 2.5 million particles. The DEM solver shows strong scalability up to 256 processors with an efficiency of 81%. Further, to analyze weak scaling, the static height of the fluidized bed was increased to hold 5 and 10 million particles. The results show that global communication cost increases with problem size while the computational cost remains constant. Further, the effects of static bed height on the bubble hydrodynamics and mixing characteristics are analyzed.

42 ENGINEERING↗

DOE OSTI2017

Computational fluid dynamics simulations of a binary particle bed in a riser-based carbon stripper for chemical looping combustion

Chemical-looping combustion (CLC) is a next generation combustion technology that shows great promise as a solution for the need of high-efficiency low-cost carbon capture from fossil fueled power plants. In this paper, numerical simulations are conducted of a binary particle bed associated with a coal-direct CLC system consisting of coal (represented by plastic beads) and oxygen carrier particles and validated against an experimental riser-based carbon stripper. The detailed particle dynamics and solid-gas and solid-solid interactions are investigated using the Lagrangian particle-tracking approach known as the discrete element method coupled with the computational fluid dynamics solution for the flow field. The simulation results of the fluidization behavior and the separation ratio of the particles are in excellent agreement with the experiment. In conclusion, a credible simulation of a binary particle bed is of particular importance for understanding the details of the fluidization behavior; the baseline simulation established in this work can be used as a tool for designing and optimizing the performance of such systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effect of 3D-printed surface textures on wear mechanism in 3-body abrasion of soil

This study systematically investigates the enhancement of wear resistance in 3D printed surface textures through both experimental and theoretical approaches. Three distinct surface morphologies (Smooth Surface, Surface with uniformly distributed Pits, and Surface with uniformly distributed Bumps) were fabricated using High-Impact Polystyrene, where the meso-scale textures were precisely controlled through the 3D printing process. Wear behavior was evaluated using a 3-body wear tester in an abrasive particle environment, analyzing the influence of surface textures under various operating conditions. Systematic wear tests revealed that optimally designed surface textures achieved a remarkable 77 % reduction in wear compared to the worst-performing sample. The wear mechanisms were comprehensively characterized through weight loss measurements, Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS) analyses, elucidating the surface morphology changes and their interaction with wear particles. Notably, the study identified how the geometric characteristics of surface textures influence the movement of wear particles and the distribution of contact stresses. Discrete element method simulations corroborated the experimental findings, providing theoretical validation for the enhanced wear resistance of the optimal structure. The high correlation between simulated wear patterns and experimental results validates the reliability of the proposed design methodology. In conclusion, these results demonstrate that 3D printed surface texturing offers a cost-effective and scalable approach to significantly improve wear resistance in engineering applications, presenting a practical alternative to conventional, high-cost surface engineering methods.

3-body abrasion↗

DOE OSTI2016

Numerical Study of Critical Role of Rock Heterogeneity in Hydraulic Fracture Propagation

Log and seismic data indicate that most shale formations have strong heterogeneity. Conventional analytical and semi-analytical fracture models are not enough to simulate the complex fracture propagation in these highly heterogeneous formation. Without considering the intrinsic heterogeneity, predicted morphology of hydraulic fracture may be biased and misleading in optimizing the completion strategy. In this paper, a fully coupling fluid flow and geomechanics hydraulic fracture simulator based on dual-lattice Discrete Element Method (DEM) is used to predict the hydraulic fracture propagation in heterogeneous reservoir. The heterogeneity of rock is simulated by assigning different material force constant and critical strain to different particles and is adjusted by conditioning to the measured data and observed geological features. Based on proposed model, the effects of heterogeneity at different scale on micromechanical behavior and induced macroscopic fractures are examined. From the numerical results, the microcrack will be more inclined to form at the grain weaker interface. The conventional simulator with homogeneous assumption is not applicable for highly heterogeneous shale formation.

Dual Lattice Discrete Element Method↗

DOE OSTI2021

Powder spreading, densification, and part deformation in binder jetting additive manufacturing

Binder jetting additive manufacturing (AM) can print complex structures in economical and scalable manner. Binder jetting AM comprises of deposition and weak binding of particles, known as green part, at room temperature and subsequent binder removal and sintering densification at high temperatures. However, during the densification (i.e., sintering), the part significantly deforms due to volume shrinkage. The deformation during sintering is difficult to predict, which prevents the widespread application of this technology. In this research, powder spreading simulation using discrete element method (DEM) was performed first to capture local variations in powder bed configuration. Second, finite element method (FEM) with a phenomenological continuum constitutive model was used to predict part shrinkage during the sintering process. DEM simulation showed variations in packing density, particle segregation, formation of uneven powder bed surface, and shift in particle size distribution (PSD). The sintering simulation modeled part deformation with a reasonable accuracy of 3% for solid-state sintering and intermediate liquid phase sintering. A demonstration case with non-uniform initial packing density showed that inhomogeneous green part density and PSD should be accounted for prediction of part deformation in binder jetting AM.

36 MATERIALS SCIENCE↗

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↗

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.

granular↗

NASA NTRSDate not supplied

Simulations of Yarn Micro-Mechanics of Woven Heat Shield Materials

Carbon and phenolic fibers are commonly used in ablative thermal protection materials, such as 3-dimensional Mid-Density Carbon Phenolic (3MDCP), a 3D-woven composite comprised of mixed-fiber yarn bundles. Predicting the micro-mechanical response and fracture of twisted yarns composed of brittle and ductile fibers requires a modeling approach that captures per-fiber yielding, fiber fracture, and inter-fiber friction and contact. This work presents an extended bonded particle model (BPM) for discrete element method (DEM) simulation of fiber and yarn mechanics, implemented in LAMMPS. The model builds on the incremental bond formulation of Guo et al. and introduces a piecewise elasto-plastic constitutive law for axial extension, enabling representation of fibers that yield before failure. 3MDCP yarns were constructed using measured fiber radius distributions and helical twist geometry. Tensile simulations of single-ply 3MDCP yarns show good agreement with vender stress–strain results. Fiber breakage models also show details on yarn breakage propagration, centered radially in the yarn. Yarn breakage of multi-ply 3MDCP also matched experimental observations in per-ply breakage; however, predicted yarn breakage strength were found higher than experimental observations.

Discrete Element Method↗

NASA NTRSDate not supplied

Simulations of Yarn Micro-Mechanics of Woven Heat Shield Materials (3MDCP)

Carbon and phenolic fibers are commonly used in ablative thermal protection materials, such as 3-dimensional Mid-Density Carbon Phenolic (3MDCP), a 3D-woven composite comprised of mixed-fiber yarn bundles. Predicting the micro-mechanical response and fracture of twisted yarns composed of brittle and ductile fibers requires a modeling approach that captures per-fiber yielding, fiber fracture, and inter-fiber friction and contact. This work presents an extended bonded particle model (BPM) for discrete element method (DEM) simulation of fiber and yarn mechanics, implemented in LAMMPS. The model builds on the incremental bond formulation of Guo et al. and introduces a piecewise elasto-plastic constitutive law for axial extension, enabling representation of fibers that yield before failure. 3MDCP yarns were constructed using measured fiber radius distributions and helical twist geometry. Tensile simulations of single-ply 3MDCP yarns show good agreement with vender stress–strain results. Fiber breakage models also show details on yarn breakage propagration, centered radially in the yarn. Yarn breakage of multi-ply 3MDCP also matched experimental observations in per-ply breakage; however, predicted yarn breakage strength were found higher than experimental observations.

Woven↗

DOE OSTI2015

DEM Particle Fracture Model

An adaptive particle fracture model in poly-ellipsoidal Discrete Element Method is developed. The poly-ellipsoidal particle will break into several sub-poly-ellipsoids by Hoek-Brown fracture criterion based on continuum stress and the maximum tensile stress in contacts. Also Weibull theory is introduced to consider the statistics and size effects on particle strength. Finally, high strain-rate split Hopkinson pressure bar experiment of silica sand is simulated using this newly developed model. Comparisons with experiments show that our particle fracture model can capture the mechanical behavior of this experiment very well, both in stress-strain response and particle size redistribution. The effects of density and packings o the samples are also studied in numerical examples.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Simulation of the RPI Reactor Critical Facility Core Using High-Fidelity Neutronics Code PROTEUS

The PROTEUS code is a high-fidelity three-dimensional (3D) deterministic neutron transport code developed by ANL under the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The code contains the SN2ND (second order discrete ordinates method) and two MOC transport solvers, MOCFE and MOCEX (first order methods of characteristics), based on unstructured finite element meshes which allow users to model complex or unconventional geometry reactor problems. Among the two MOC solvers which normally perform better than SN for heterogeneous geometry problems, MOCEX is based on a rigorous formulation using the two-dimensional (2D) MOC radially and the discontinuous Galerkin finite element method axially to overcome the drawbacks of MOCFE with the full 3D MOC representation which requires enormous memory and computational efforts. The Reactor Critical Facility (RCF), an open tank research reactor at the Rensselaer Polytechnic Institute (RPI), became operational in 1956 under the American Locomotive company and has been operating using low-enriched uranium fuel pins, which makes it the only university research facility to use fuel rods similar to operating commercial light water reactors (LWRs). This paper presents modeling and simulation results of the RCF using PROTEUS for code verification and validation which also supports an ongoing NEUP project in which a set of benchmark validation experiments for multiphysics coupling is being developed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

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 OSTI2019

Statistically informed upscaling of damage evolution in brittle materials

The presence and growth of micro-cracks degrade the strength of brittle solids, greatly impacting the overall material response. Hence, the evolution of these micro-cracks must be accounted for in models describing the relationship between stress and strain so that accurate predictions of material failure can be made. The evolution of individual cracks and crack networks can be simulated with high-fidelity microscale models utilizing highly resolved meshes that can be computationally expensive to a point in which it limits the simulation scale. Hence, for many engineering applications that require simulations of large components, continuum-scale models, which cannot explicitly resolve individual cracks and thus lose important physical information, are required. In this work, we bridge these two scales by developing and implementing a continuum-scale effective moduli constitutive model that is informed by crack statistics generated from a high-fidelity model resolved using a finite-discrete element method (FDEM) implementation. Using statistical information describing the evolution of crack lengths and orientations, this model can capture the effects of brittle damage evolution without the need to resolve individual cracks. We have successfully captured the stress-strain behavior of the high-fidelity simulations using the statistics-based constitutive model shown through direct comparison of stress-strain curves. The curves match within error bars present in the strain-softening portions of the stress-strain curve of the high-fidelity results due to the statistical variation of the initial pre-existing crack network. In conclusion, the stress-strain curves are also compared to experimental results for similar loading conditions and show good qualitative agreement.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Numerical analyses of high temperature dense, granular flows coupled to high temperature flow property measurements for solar thermal energy storage

High temperature particle flow properties necessary to predict granular flow behavior for solar thermal energy storage applications were measured and calculated for Carbobead CP 30/60 up to 800 °C. Here, the measured properties included elastic and shear moduli, particle-particle coefficients of static sliding and rolling friction, and particle-particle coefficients of restitution. Poisson’s ratio was calculated with elastic and shear moduli. The flow properties were used as inputs for a numerical model using the discrete element method to examine granular flows along an inclined plane at high temperature. The flow behavior was strongly influenced by the coefficients of static friction, which impacted the particle residence time, shear effects from the side walls, and particle flow mass flux. An 8.7%, 15.6%, and 8.5% increase and 37.9% decrease in steady state mass flow rate was observed for 200 °C, 400 °C, 600 °C, and 800 °C, respectively, when compared to room temperature simulations. A 52%, 59%, and 33% decrease in the time to reach steady state was observed for 200 °C, 400 °C, and 600 °C, respectively, while a 53% increase in time was observed for 800 °C. A significant delay in the flow development at 800 °C was observed due to significantly higher frictional forces.

14 SOLAR ENERGY↗

DOE OSTI2019

Dynamics, Radiation, and Overall Energy Budget of Earthquake Rupture With Coseismic Off-Fault Damage

Earthquake ruptures dynamically activate coseismic off–fault damage around fault cores. Systematic field observation efforts have shown the distribution of off–fault damage around main faults, while numerical modeling using elastic–plastic off–fault material models have demonstrated the evolution of coseismic off–fault damage during earthquake ruptures. Laboratory–scale microearthquake experiments have pointed out the enhanced high–frequency radiation due to the coseismic off–fault damage. However, the detailed off–fault fracturing mechanisms, subsequent radiation, and its contribution to the overall energy budget remain to be fully understood because of limitations of current observational techniques and model formulations. Here, we constructed a new physics–based dynamic earthquake rupture modeling framework, based on the combined finite–discrete element method, to investigate the fundamental mechanisms of coseismic off–fault damage, and its effect on the rupture dynamics, the radiation and the overall energy budget. We conducted a 2–D systematic case study with depth and showed the mechanisms of dynamic activation of the coseismic off–fault damage. We found the decrease in rupture velocity and the enhanced high–frequency radiation in near field due to the coseismic off–fault damage. We then evaluated the overall energy budget, which shows a significant contribution of the coseismic off–fault damage to the overall energy budget even at depth, where the damage zone width becomes narrower. Here, the present numerical framework for the dynamic earthquake rupture modeling thus provides new insights into earthquake rupture dynamics with the coseismic off–fault damage.

58 GEOSCIENCES↗

DOE OSTI2020

Effect of Particle Spreading Dynamics on Powder Bed Quality in Metal Additive Manufacturing

Powder spreading precedes creation of every new layer in powder bed additive manufacturing (AM). The powder spreading process can lead to powder layer defects such as porosity, poor surface roughness and particle segregation. Therefore, the creation of homogeneous layers is the first task for optimal part printing. Discrete element methods (DEM) powder spreading simulations are typically limited to a single layer and/or small number of particles. Therefore, results from such model configurations may not be generalized to multiple layer processes. In this study, a computationally efficient multi-layer powder spreading DEM simulation model is proposed. The model is calibrated experimentally using static Angle of Repose measurements. The adhesion model parameter, cohesive energy density is related to adhesive surface energy and strain energy release rate parameters. The model results show that interaction between particle and the powder spreading rake leads to noticeable variation in packing density, surface roughness, dynamic angle of repose (AOR), particle size distribution, and particle segregation. Finally, the powder model is experimentally validated using a recoater spreading rig to measure the dynamic AOR at spreading speeds consistent with recoating speeds and layer heights used in AM processes.

36 MATERIALS SCIENCE↗

DOE OSTI2018

New Mechanistic Models of Long Term Evolution of Microstructure and Mechanical Properties of Nickel Based Alloys

The report describes the development of a discrete element method (DEM) based modeling approach to quantitatively predict deformation and failure of typical nickel based superalloys. A series of experimental data, including microstructure and mechanical property characterization at 600°C, was collected for a relatively simple, model solid solution Ni-20Cr alloy (Nimonic 75) to determine inputs for the model and provide data for model validation. Nimonic 75 was considered ideal for this study because it is a certified tensile and creep reference material. A series of new DEM modeling approaches were developed to capture the complexity of metal deformation, including cubic elastic anisotropy and plastic deformation both with and without strain hardening. Our model approaches were implemented into a commercially available DEM code, PFC3D, that is commonly used by engineers. It is envisioned that once further developed, this new DEM modeling approach can be adapted to a wide range of engineering applications.

36 MATERIALS SCIENCE↗