Parallel Coupling of CFD-DEM simulations

Eulerian-Lagrangian couplings are nowadays widely used to address engineering and technical problems. In particular, CFD-DEM couplings have been successfully applied to study several configurations ranging from mechanical, to chemical and environmental engineering. However, such simulations are normally very computationally intensive, and the execution time represents a major issue for the applicability of this numerical approach to complex scenarios. With this work, we introduce a novel coupling approach aiming at improving the performance of the parallel CFD-DEM simulations. This strategy relies on two points. First, we propose a new partition-collocation strategy for the parallel execution of CFD–DEM couplings, which can considerably reduce the amount of inter-process communication between the CFD and DEM parts. However, this strategy imposes some alignment constraints on the CFD mesh. Secondly, we adopt a dual-grid multiscale scheme for the CFD-DEM coupling, that is known to offer better numerical properties, and that allows us to obtain more flexibility on the domain partitioning overcoming the alignment constraints. We assess the correctness and performance of our approach on elementary benchmarks and at a large scale with a realistic test-case. The results show a significant performance improvement compared to other state-of-art CFD-DEM couplings presented in the literature

Eulerian-Lagrangian momentum coupling between XDEM and OpenFOAM using preCICE

Eulerian-Lagrangian couplings consider problems with a discrete phase as a particulate material that is in contact with a fluid phase. These applications are as diverse as engineering, additive manufacturing, biomass conversion, thermal processing or pharmaceutical industry, among many others. A typical approach for this type of simulations is the coupling between Computation Fluid Dynamics (CFD) and Discrete Element Method (DEM), which is challenging in many ways. Such CFD--DEM couplings are usually implemented using an ad-hoc coupling layer, specific to the both DEM and CFD software, which considerably reduces the flexibility and applicability of the proposed implementation. In this work, we present the coupling of eXtended Discrete Element Method (XDEM), with the CFD library OpenFOAM, using the preCICE coupling library~\cite{preCICE} on volumetric meshes. Such momentum coupling requires the CFD side to account for the change of porosity due to the particulate phase and the particle momentum, while the particles of the DEM will be affected by the buoyancy and drag force of the fluid. While preCICE significantly simplifies the coupling between standalone libraries, each solver and, its respective adapter, have to be made aware of the new data involved in the physic model. For that, a new adapter has been implemented for XDEM and the existing adapter for OpenFOAM has been extended to include the additional data field exchange required for the momentum coupling, e.g porosity, particle momentum, fluid velocity and density. Our solution is tested and validated using simple benchmarks and advanced testcases such as a dam break, and shows consistent results

SOLID-SHELL FINITE ELEMENT MODELS FOR EXPLICIT SIMULATIONS OF CRACK PROPAGATION IN THIN STRUCTURES

Crack propagation in thin shell structures due to cutting is conveniently simulated using explicit finite element approaches, in view of the high nonlinearity of the problem. Solidshell elements are usually preferred for the discretization in the presence of complex material behavior and degradation phenomena such as delamination, since they allow for a correct representation of the thickness geometry. However, in solid-shell elements the small thickness leads to a very high maximum eigenfrequency, which imply very small stable time-steps. A new selective mass scaling technique is proposed to increase the time-step size without affecting accuracy. New ”directional” cohesive interface elements are used in conjunction with selective mass scaling to account for the interaction with a sharp blade in cutting processes of thin ductile shells

Numerical Analysis of Interaction between a Reacting Fluid and a Moving Bed with Spatially and Temporally Fluctuating Porosity

The purpose of this study is to propose a numerical approach that combines low computational costs through the use of high computing efficiency, allowing the realistic use of the design with a sufficient result's accuracy for industrial applications to investigate biomass combustion in a large-scale reciprocating grate. In the present contribution, a Biomass combustion chamber of a 16 MW geothermal steam super-heater, which is part of the Enel Green Power "Cornia 2" power plant,is being investigated with high-performance computing methods. For this purpose, the extended discrete element method (XDEM) developed at the University of Luxembourg is used in an HPC environment, which includes both the moving wooden bed and the combustion chamber above it. The XDEM simulation platform is based on a hybrid four-way coupling between the Discrete Element Method (DEM) and Computational Fluid Dynamics (CFD). In this approach, particles are treated as discrete elements that are coupled by heat, mass, and momentum transfer to the surrounding gas as a continuous phase. For individual wood particles, besides the equations of motion, the differential conservation equations for mass, heat, and momentum are solved, which describe the thermodynamic state during thermal conversion. The grate system has three different moving sections to ensure good mixing of the biomass parts and appropriate residence time. The primary air enters from below the grate and is split into four different zones. Furthermore, a secondary air is injected at high velocity straight over the fuel bed through nozzles. A Flue Gas Recirculation is present and partly injected through two jets along the vertical channel and partly from below the grate. The numerical 3D model presented is based on a multi-phase approach. The biomass particles are taken into consideration via the XDEM Method, while the gaseous phase is described by CFD with OpenFOAM. Thus, the combustion of the particles on the moving beds in the furnace is processed by XDEM through conduction, radiation and conversion along with the interaction with the surrounding gas phase accounted for by CFD. The coupling of CFD-XDEM as an Euler-Lagrange model is used. The fluid phase is a continuous phase handled with an Eulerian approach and each particle is tracked with a Lagrangian approach. Energy, mass and momentum conservation is applied for every single particle and the interaction of particles with each other in the bed and with the surrounding gas phase are taken into account. An individual particle can have a solid, liquid, gas or inert material phases (immobile species) at the same time. The different phases can undergo a series of conversion through various reactions that can be homogeneous, heterogeneous or intrinsic (drying, pyrolysis, gasification and oxidation). Our first results are consistent with actual data obtained from the sampling of the residual solid in the industrial plant. Our model is also able to predict gas flux behaviour inside the furnace, particularly the flue gas recirculation on the combustion process injection

Comprehensive numerical modeling of raceways in blast furnaces

A numerical investigation of dynamic raceway formation in an industrial-scale blast furnace is performed using Computational Fluid Dynamics (CFD) coupled with a Discrete Element Method (DEM). The industrial-scale simulations are made feasible by incorporating the Flamelet Generated Manifold (FGM) method and a coarse-graining method to reduce the computational cost while ensuring effective modeling of gas phase combustion and a large number of solid particles, respectively. The model considers the interactions between pulverized coal (PC) and coke, as well as their interaction with gas. The simulations reveal a different size and shape of the physical and chemical raceway, indicating that not all crucial reactions occur within the physical raceway. According to the model, the physical raceway formation is primarily determined by the blast air momentum, and the PC combustion has a negligible effect on its dimensions. The chemical raceway formation heavily depends on the oxidation rate of coke. The utilization of PC is quantified in terms of burnout. Smaller PC particles are found to undergo a higher degree of burnout due to faster convective heating and oxidation rates. Modifying the angle of the PC injection lance in current configuration is found to be inconsequential to PC burnout. The presented results highlight the significance of enhancing PC-blast mixing to improve PC utilization and provide new insights into optimizing blast furnace operations.</p

Gasification reactions of carbon anodes; multi scale reaction model

La réactivité des anodes de carbone avec le CO₂ est l'une des principales préoccupations des alumineries utilisant le procédé Hall-Héroult. Une telle réactivité n'est pas souhaitable car elle augmente la consommation nette de carbone et raccourcit ainsi la durée de vie des anodes. La surconsommation d'anode est affectée par la réactivité intrinsèque de l'anode et les phénomènes de transport de masse. Différents modèles mathématiques du processus de gazéification ont été développés pour différentes géométries et techniques : La première partie de ce travail se concentre sur la gazéification d'une seule particule d'anode de carbone avec du CO₂, en utilisant un modèle de réaction-transport détaillé, basé sur la cinétique intrinsèque de la réaction et le transport des espèces gazeuses. Le modèle comprend les équations de conservation de la masse pour les composants gazeux et les particules solides de carbone, ce qui donne un ensemble d'équations différentielles partielles non linéaires, résolues à l'aide de techniques numériques. Le modèle peut prédire le taux de génération de gaz, les compositions de gaz et le taux de consommation de carbone pendant la gazéification d'une particule de carbone. Différents modèles cinétiques ont été comparés pour décrire le comportement de gazéification des particules de carbone. Il a été constaté que le modèle de pores aléatoires (RPM) fournissait la meilleure description de la réactivité des particules d'anode. Le modèle a également prédit le retrait des particules pendant le processus de gazéification. Le modèle a été validé à l'aide de résultats expérimentaux obtenus avec différentes gammes de tailles de particules. Un bon accord entre les résultats du modèle et les données expérimentales a montré que cette approche pouvait quantifier avec succès la cinétique de gazéification et la distribution du gaz au sein de la particule anodique. De plus, le modèle Langmuir-Hinshelwood (L-H) est utilisé afin de capturer l'effet d'inhibition du monoxyde de carbone sur la réaction de gazéification. Dans la deuxième partie, la simulation du processus de gazéification de l'anode avec du CO₂, en tant que lit de particules d'anode a été considérée. Le modèle numérique de la méthode des éléments discrets CFD multi-échelles (DEM) a été développé sur la base d'un concept eulérien-lagrangien. Le modèle comprend une méthode des éléments finis eulériens (FEM) pour le gaz et les particules solides, et un DEM lagrangien pour la phase particulaire, cette dernière visant à capturer l'effet de retrait des particules (mouvement des particules lors de la gazéification). Les propriétés physiques des particules, telles que la porosité et la surface spécifique, et les propriétés thermochimiques des particules, telles que la chaleur de réaction, sont finalement suivies. Les changements géométriques des particules, le transfert de chaleur et de masse, le retrait des particules et les réactions chimiques sont pris en compte lors de la gazéification de l'anode avec du CO₂. Les profils dynamiques de concentration et de température du réactif et des gaz produits ainsi que la conversion solide ont été modélisés à la fois dans les vides entre les particules et les pores à l'intérieur de chaque particule. Pour valider le modèle, des tests expérimentaux ont été réalisés à l'aide d'un lit de particules anodiques. Dans la dernière partie, une simulation d'une dalle d'anode a été réalisée. Le modèle contient la masse et les équations de transfert de chaleur pour les composants gazeux et les particules solides de carbone, ce qui donne un ensemble d'équations différentielles partielles non linéaires, résolues à l'aide de techniques numériques. Le modèle peut prédire le taux de génération de gaz, les compositions de gaz et le taux de consommation de carbone, la chute de pression et la distribution de température pendant la gazéification d'une particule de carbone.The reactivity of carbon anodes with CO₂ is one of the main concerns in aluminum smelters using the Hall-Héroult process. Such reactivity is not desirable because it increases the net carbon consumption and thus shortens the lifetime of the anodes. Anode overconsumption is affected by anode intrinsic reactivity and mass transport phenomena. Different mathematic models of the gasification process were developed for different geometries and technics: The first part of this work focuses on the gasification of a single carbon-anode particle with CO₂, using a detailed reaction-transport model, based on the reaction intrinsic kinetics and transport of gaseous species. The model includes the mass conservation equations for the gas components and solid carbon particles, resulting in a set of nonlinear partial differential equations, being solved using numerical techniques. The model may predict the gas generation rate, the gas composition, and the carbon consumption rate during the gasification of a carbon particle. Various kinetic models were compared to describe the gasification behavior of carbon particles. It was found that the Random pore model (RPM) provided the best description of the reactivity of anode particles. The model also predicted the particle shrinkage during the gasification process. The model was validated using experimental results obtained with different particle size ranges. Good agreement between the model results and the experimental data showed that this approach could quantify with success the gasification kinetics and the gas distribution within the anode particle. In addition, the Langmuir-Hinshelwood (L-H) model is used in order to capture the inhibition effect of carbon monoxide on the gasification reaction. In the second part, the simulation of the gasification process of anode with CO₂, as an anode particle bed, was considered. Numerical multiscale CFD-discrete element method (DEM) model was developed based on an Eulerian-Lagrangian concept. The model includes an Eulerian finite element method (FEM) for the gas and solid particles, and a Lagrangian DEM for the particle phase, the latter intending to capture the particle shrinkage effect (movement of particles during gasification). The physical properties of particles, such as porosity and specific surface area, and the thermochemical properties of particles, such as the heat of reaction, are ultimately tracked. Geometric changes in particles, heat and mass transfer, particle shrinkage and chemical reactions are considered during anode gasification with CO₂. The dynamic concentration and temperature profiles of the reactant and product gases as well as the solid conversion were modeled both in the voids between the particles and the pores inside each particle. To validate the model, experimental tests were performed using a bed of anode particles. In the last part, a simulation of the anode slab was carried out. The model contains the mass, and heat transfer equations for the gas components and solid carbon particles, resulting in a set of nonlinear partial differential equations, which are solved using numerical techniques. The model can predict the gas generation rate, gas compositions, and carbon consumption rate, pressure drop, and temperature distribution during the gasification of an anode slab

Parallel Numerical Simulation of Complex Unsteady Multi-Component Three-Dimensional Flow Field of Nonequilibrium Chemical Reaction

In this paper, the gridless method, which is known for its complete independence of grids, is combined with parallel method to obtain a dynamic parallel multi-component three-dimensional (3D) gridless method to compute the complex unsteady multi-component 3D flow field of nonequilibrium chemical reaction (NCR). Specifically, the flow field was described with a multi-component arbitrary Lagrangian-Eulerian (ALE) control equation, which contains the source term of the chemical reaction. The flow term was decoupled from the chemical reaction term, and the stiff problem of the latter term was solved by time splitting. To control the convective flux in the control equation, the multi-component artificially upstream flux vector splitting (AUFS) scheme was derived for the 3D space. In addition, 3D local point cloud reconstruction was carried out to reconstruct the abnormal point cloud near the large moving boundary in real time. Besides, geometrical zoning was adopted for the parallel part to dynamically balance the computing load across different zones. The message passing interface (MPI) was selected to realize the communication between the zones. After that, the proposed multi-component gridless algorithm was proven accurate through two examples: hydrogen combustion reaction in a vessel, and shock-induced combustion with blunt projectile. Finally, the proposed dynamic parallel multi-component 3D gridless method was applied to compute the 3D muzzle flow field of prefilled serial-connected projectiles. The evolution of the complex flow field was obtained for projectile 2. The parallel efficiency of our method surpassed 79%

CFD modeling of biomass combustion and gasification in fluidized bed reactors

Biomass is an environmentally friendly renewable energy source and carbon-neutral fuel alternative. Direct combustion/gasification of biomass in the dense particle-fluid system is an important pathway to biomass energy utilization. To efficiently utilize biomass for energy conversion, a full understanding of biomass thermal conversion in lab/industrial-scale equipment is essential. This thesis aims to gain a deeper understanding of the physical and chemical mechanisms of biomass combustion/gasification in fluidized bed (FB) furnaces using computational fluid dynamics (CFD) simulations. A three-dimensional reactive CFD model based on the Eulerian-Lagrangian method is developed to investigate the hydrodynamics, heat transfer, and gasification/combustion characteristics of biomass in multiple-scale FB furnaces. The CFD model considered here is based on the multi-phase particle-in-cell (MP-PIC) collision model and the coarse grain method (CGM). CGM is computationally efficient; however, it can cause numerical instability if the clustered parcels pass through small computational cells, resulting in the over-loading of solid particles in the cells. To address this issue, a distribution kernel method (DKM) is proposed. This method is to spread the solid volume and source terms of the parcel to the surrounding domain. The numerical stiffness problem caused by the CGM clustering can be remedied using DKM. Validation of the model is performed using experimental data from various lab-scale reactors. The validated model is employed to investigate further the heat transfer and biomass combustion/gasification process. Biomass pyrolysis produces a large variety of species in the products, which poses great challenges to the modeling of biomass gasification. A conventional single-step pyrolysis model is widely employed in FB simulations due to its low computational cost. However, the prediction of pyrolysis products of this model under varying operating temperatures needs to be improved. To address this issue, an empirical pyrolysis model based on element conservation law is developed. The empirical parameters are based on a number of experiments from the literature. The simulation results agree well with the experimental data under differentoperating conditions. The pyrolysis model improves the sensitivity of gasification product yields to operating temperature. Furthermore, the mixture characteristics of the biomass and sand particles and the effect of the operating conditions on the yields of gasification products are analyzed. The validated CFD model is employed to investigate the fluidization, combustion, and emission processes in industrial-scale FB furnaces. A major challenge in the CFD simulation of industrial-scale FB furnaces is the enormous computational time and memory required to track quadrillions of particles in the systems. The CFD model coupling MP-PIC and CGM greatly reduces the computational cost, and the DKM overcomes the unavoidable particle overloading issue due to the refined mesh in complex geometry. The CFD predictions agree well with onsite temperature experiments in the furnace. The CFD results are used to understand the granular flow and the impact of operating conditions on the physical and chemical processes in biomass FB-fired furnaces

Modeling capillarity and two-phase flow in granular media: from porescale to network scale

Numerical simulations at the pore scale are a way to study the behavior of multiphase flows encountered in many natural processes and industrial applications. In this work, liquid morphology and capillary action are examined at the pore-scale by means of the multicomponent Shan-Chen lattice Boltzmann method (LBM). The accuracy of the numerical model is first contrasted with theoretical solutions. The numerical results are extended to complex microstructures beyond the pendular regime. The LBM has been employed to simulate multiphase flow through idealized granular porous media under quasi-static primary drainage conditions. LBM simulations provide an excellent description of the fluid-fluid interface displacement through the grains. Additionally, the receding phase trapped in the granular media in form of pendular bridges or liquid clusters is well captured. Unfortunately, such simulations require a significant computation time. A 2D model (Throat-Network model) based on analytical solutions is proposed to mimic the multiphase flow with very reduced computation cost, therefore, suitable to replace LBM simulations when the computation resources are limited. The approach emphasizes the importance of simulating at the throat scale rather than the pore body scale in order to obtain the local capillary pressure - liquid content relationships. The Throat-Network model is a starting point for a hybrid model proposed to solve 3D problems. The hybrid model combines the efficiency of the pore-network approach and the accuracy of the LBM at the pore scale to optimize the computational resources. The hybrid model is based on the decomposition of the granular assembly into small subsets, in which LBM simulations are performed to determine the main hydrostatic properties (entry capillary pressure, capillary pressure - liquid content relationship and liquid morphology for each pore throat). Despite the reduction of computation time, it is still not negligible and not affordable for large granular packings. Approximations by the Incircle and the MS-P method, which predict hydrostatic properties, are contrasted with the results provided by LBM and the hybrid model. Relatively accurate predictions are given by the approximations.Per tal d’estudiar els fluxos multifàsics presents a molts processos naturals i industrials és indispensable entendre les propietats físiques dels sistemes multifàsics a escala microscòpica. La morfologia dels fluids i les forces capil·lars s’investiguen a l’escala del porus mitjançant el ”multicomponent Shan-Chen lattice Boltzmann method (LBM)”. La precisió del model numèric ha estat contrastada amb solucions teòriques. Els resultats numèrics s’han estès a microestructures líquides complexes més enllà del règim pendular. El LBM ha estat emprat per simular fluxos multifàsics a través de medis porosos sota condicions quasi-estàtiques de drenatge. Les simulacions dutes a terme mitjançant el LBM proporcionen una descripció excel·lent del moviment de la interfície entre fluids a través de les partícules sòlides. Durant el drenatge, les simulacions numèriques són capaces de reproduir l’efecte del fluid atrapat dins el medi granular en forma de ponts o estructures líquides complexes. Malauradament, aquestes simulacions requereixen un temps de computació molt elevat. Per tal d’optimitzar els recursos de computació, proposem un model 2D (model Throat-Network) basat en solucions analítiques que permet reproduir fluxos multifàsics a través d’un conjunt de discs amb un temps de computació molt reduït. Per tant, aquest mètode és una alternativa que pot substituir les simulacions LBM quan els recursos de computació són escassos. El model Throat-Network destaca la importància de tractar el problema a l’escala de la gola del porus per tal d’obtenir les relacions pressió capil·lar - volum locals. Aquest enfocament és un punt de partida pel model híbrid que es presenta per resoldre els problemes en 3D. El model híbrid combina l’eficàcia del model ”Pore-Network” i la precisió del LBM a l’escala del porus. El model híbrid es basa en la descomposició d’una mostra granular en subdominis més petits, els quals corresponen a les goles dels porus (la gola dels porus és l’espai que connecta dos porus adjacents). Les simulacions LBM s’executen per a cada un dels subdominis per tal de determinar les propietats hidroestàtiques més rellevants (pressió capil·lar d’entrada, la corba de pressió capil·lar - grau de saturació i la morfologia líquida per cada una de les goles del porus). Malgrat la reducció significativa en el cost computacional del model híbrid, els temps de càlcul no són menyspreables i poc realistes per mostres granulars de grans dimensions. Les aproximacions donades pels mètodes de l’”Incircle” i el MS-P, que permeten estimar les propietats hidroestàtiques, han estat contrastades amb els resultats obtinguts amb LBM i el model híbrid.Les simulations numériques à l’échelle du pore sont fréquemment utilisées pour étudier le comportement des écoulements multiphasiques largement rencont des structures liquides et l’actiorés dans phénomènes naturels et applications industrielles. Dans ce travail, la morphologien capillaire sont examinées à l’échelle des pores par la méthode de Boltzmann sur réseau (LBM) à plusieurs composants selon le modèle de Shan-Chen. Les résultats numériques obtenus sont en bon accord avec les solutions théoriques. Les simulations numériques sont étendues à microstructures complexes au-delà du régime pendulaire. La LBM a été utilisée pour modéliser l’écoulement multiphasique à travers un milieu poreux idéalisé dans des conditions de drainage primaire quasi-statique. Les simulations LBM ont fourni une excellente description du déplacement de l’interface fluide-fluide à travers les grains. Pendant le drainage, les simulations LBM sont capables de reproduire la déconnexion d’une phase dans le milieu granulaire sous la forme de ponts pendulaires ou structures liquides complexes. Malheureusement, le temps de calcul nécessaire pour ce type de simulations est assez élevé. Afin d’optimiser les ressources de calcul, nous présentons un modèle 2D (modèle Throat-Network) basé sur des solutions analytiques pour décrire l’écoulement biphasique à travers un ensemble de disques dans un temps de calcul très réduit, donc le modèle 2D est susceptible de remplacer les simulations LBM lorsque les ressources de calcul sont limitées. L’approche souligne l’importance de simuler le problème a l’échelle de la gorge du pore pour obtenir les relations volume - pression capillaire locales. Le modèle Throat-Network est un point de départ pour le modèle hybride proposé pour résoudre les problèmes en 3D. Le modèle hybride combine l’efficacité de l’approche réseau de pores et la précision du LBM à l’échelle des pores. Le modèle hybride est basé sur la décomposition de l’échantillon en petits sous-domaines, dans lesquels des simulations LBM sont effectuées pour déterminer les propriétés hydrostatiques principales (pression capillaire d’entrée, courbe de drainage primaire et morphologie du liquide pour chaque gorge du pore). Malgré la réduction significative des temps de calcul obtenus avec le modèle hybride, le temps n’est pas négligeable et les modélisations numériques d’échantillons de grandes tailles ne sont pas réalistes. Les approximations données par les méthodes Incircle et MS-P, qui prédisent les propriétés hydrostatiques, sont comparées à celles de LBM et du modèle hybride