Lattice Boltzmann modeling of transport phenomena in fuel cells and flow batteries

Fuel cells and flow batteries are promising technologies to address climate change and air pollution problems. An understanding of the complex multiscale and multiphysics transport phenomena occurring in these electrochemical systems requires powerful numerical tools. Over the past decades, the lattice Boltzmann(LB) method has attracted broad interest in the computational fluid dynamics and the numerical heat transfer communities, primarily due to its kinetic nature making it appropriate for modeling complex multiphase transport phenomena. More importantly, the LB method fits well with parallel computing due to its locality feature, which is required for large-scale engineering applications. In this article, we review the LB method for gas–liquid two-phase flows, coupled fluid flow and mass transport in porous media, and particulate flows. Examples of applications are provided in fuel cells and flow batteries. Further developments of the LB method are also outlined.     

Upscaling LBM-TPM simulation approach of Darcy and non-Darcy fluid flow in deformable,heterogeneous porous media

This paper presents a numerical approach for the simulation of fluid flow through porous media by proposing a theoretical and numerical meso-to-macro multiscale framework, which combines the advantages of the lattice Boltzmann method (LBM) with the continuum Theory of Porous Media (TPM) to efficiently and accurately model fluid transport in heterogeneous porous media. In particular, LBM presents an alternative to experiments by studying the flow from a mesoscopic perspective, which in turn, allows the derivation of the material parameters needed for simulating the flow in the macroscopic TPM model. In this work, a meso-macro hierarchic upscaling scheme is applied to investigate the deformation-dependent intrinsic permeability properties and the Darcy/non-Darcy fluid flow regime. Concerning the mesoscale, the intrinsic permeability of the porous domain is computed by means of the LBM model at the first stage. Subsequently, deformation of the medium takes place in furtherance of determining the relation of the aforementioned deformation dependency. Thereupon, these findings are input into the TPM model in order to compute the primary unknown variables, where special focus is laid on the stability challenges in the compaction and near compaction states. With respect to the criteria of non-Darcy fluid flow, the conditions of its onset, i.e. the induced pressure gradient and mean fluid flow velocity, are computed as well using the LBM solver and conveyed afterwards to the macroscopic TPM model. Herein, the non-Darcy intrinsic permeability has been investigated in the TPM approach based on the Forchheimer equation. Simulations done on a synthetic porous micro-structure show that the combined framework proved to stand well between the two approaches.     

Hydraulic fracture in poro-hydro-elastic media

The prediction of fluid-driven crack propagation in deforming porous media has achieved increasing interest in recent years, in particular with regard to the modeling of hydraulic fracturing, the so-called “fracking”. Here, the challenge is to link at least three modeling ingredients for (i) the behavior of the solid skeleton and fluid bulk phases and their interaction, (ii) the crack propagation on not a priori known paths and (iii) the extra fluid flow within developing cracks. To this end, a macroscopic framework is proposed for a continuum phase field modeling of fracture in porous media that provides a rigorous approach to a diffusive crack modeling based on the introduction of a regularized crack surface. The approach overcomes difficulties associated with the computational realization of sharp crack discontinuities, in particular when it comes to complex crack topologies including branching. It shows that the quasi-static problem of elastically deforming, fluid-saturated porous media at fracture is related to a minimization principle for the evolution problem. The existence of this minimization principle for the coupled problem is advantageous with regard to a new unconstrained stable finite element design, while previous space discretizations of the saddle point principles are constrained by the LBB condition. This proposed formulation includes a generalization of crack driving forces from energetic definitions towards threshold-based criteria in terms of the effective stress related to the solid skeleton of a fluid-saturated porous medium. Furthermore, a Poiseuille-type constitutive continuum modeling of the extra fluid flow in developed cracks is suggested based on a deformation-dependent permeability, that is scaled by a characteristic length.     

Mixture modeling of jointed fluidsaturated porous media

The quasi-static equations of motion are studied for bi-laminated fluid-saturated porous media within the framework of non-phenomenological mixture theories. The flow-deformation coupled behavior of the media is governed by Biot's theory for which all constituents are considered compressible. The asymptotic analysis for a periodic microstructure with multiple scales, developed by Hegemier and Murakami, is adopted to obtain the equations of equilibrium and mass conservation in a binary saturated porous medium. The multiscale analysis appears to be advantageous for dealing with consolidation phenomena because it is capable of transforming a coupled, transient problem into two decoupled, steady-state ones. Various models with different degrees of approximation are generated, and among them a theory for saturated rocks with a single joint system is described. Mixture properties are expressed explicitly in terms of characteristics of intact and joint material. The most distinctive feature of this model comes from the fact that some cross terms, that have not been included in previous models, appear in the constitutive equations for fluid mass change and fluid flux. These cross terms are physically understood because they simply take into account effects occurring on the local level: the deformation-flow coupled phenomenon, the stress continuity and displacement compatibility conditions. These novel results may have far-reaching consequences for future theoretical modeling and experimental programs in two-phase fluid-filled porous media.     

A second gradient theoretical framework for hierarchical multiscale modeling of materials

A theoretical framework for the hierarchical multiscale modeling of inelastic response of heterogeneous materials is presented. Within this multiscale framework, the second gradient is used as a nonlocal kinematic link between the response of a material point at the coarse scale and the response of a neighborhood of material points at the fine scale. Kinematic consistency between these scales results in specific requirements for constraints on the fluctuation field. The wryness tensor serves as a second-order measure of strain. The nature of the second-order strain induces anti-symmetry in the first-order stress at the coarse scale. The multiscale internal state variable (ISV) constitutive theory is couched in the coarse scale intermediate configuration, from which an important new concept in scale transitions emerges, namely scale invariance of dissipation. Finally, a strategy for developing meaningful kinematic ISVs and the proper free energy functions and evolution kinetics is presented.     

A LGA model for fluid flow in heterogeneous porous media

A lattice gas automaton (LGA) model is proposed to simulate fluid flow in heterogeneous porous media. Permeability fields are created by distributing scatterers (solids, grains) within the fluid flow field. These scatterers act as obstacles to flow. The loss in momentum of the fluid is directly related to the permeability of the lattice gas model. It is shown that by varying the probability of occurrence of solid nodes, the permeability of the porous medium can be changed over several orders of magnitude. To simulate fluid flow in heterogeneous permeability fields, isotropic, anisotropic, random, and correlated permeability fields are generated. The lattice gas model developed here is then used to obtain the effective permeability as well as the local fluid flow field. The method presented here can be used to simulate fluid flow in arbitrarily complex heterogeneous porous media.     

Stationary discontinuity and flutter instability of wave propagation in elasto-plastic saturated porous media

In the present work a model based on the Biot theory for simulating coupled hydrodynamic behavior in saturated porous media is utilized with integration of the inertial coupling effect between the solid-fluid phases of the media into the model. The non-associated Drucker-Prager criterion to describe nonlinear constitutive behavior of pressure dependent elasto-plasticity for the media is particularly considered. With no consideration of compressibility of solid grains and the pore fluid, the discontinuity and instability of the wave propagation in saturated porous media are analyzed for the plane strain problems in detail. The critical conditions of stationary discontinuity and flutter instability in the wave propagation are given. The results and conclusions obtained by the present work will provide some bases or clues for overcoming the difficulties in numerical modeling of wave propagation in the media subjected to dynamic loading. The project supported by the National Natural Science Foundation of China (19832010)     

Modeling Transverse Dispersion and Variable Density Flow in Porous Media

A two-dimensional numerical model is used to study the nonlinear behavior of density gradients on transverse dispersion. Numerical simulations are conducted using d ³ f, a computer code for simulation of density-dependent flow in porous media. Considering a density-stratified horizontal flow in a heterogeneous porous media, a series of simulations is carried out to examine the effect of the density gradient on macro-scale transverse dispersivity. Changing salt concentration significantly affects fluid properties. This physical behavior of the fluid involves a non-linearity in modeling the interaction between salt and fresh water. It is concluded that the large-scale transport properties for high density flow deviate significantly from the tracer case due to the spatial variation of permeability, described by statistical parameters, at the local-scale. Indeed, the presence of vertical flow velocities induced by permeability variations is responsible for the reduction of the mixing zone width in the steady state in the case of a high density gradient. Uncertainties in the model simulations are studied in terms of discretization errors, boundary conditions, and convergence of ensemble averaging. With respect to the results, the gravity number appears to be the controlling parameter for dispersive flux. In addition, the applicability and limitations of the nonlinear model of Hassanizadeh (1990) and Hassanizadeh and Leijnse (1995) (Adv Water Resour 18(4):203–215, 1995) in heterogeneous porous media are investigated. We found that the main cause of the nonlinear behavior of dispersion, which is the interaction between density contrast and vertical velocity, needs to be explicitly accounted for in a macro-scale model.     

Variational asymptotic micromechanics modeling of heterogeneous porous materials

This paper presents a numerical technique to predict the effective elastic properties of heterogeneous fluid-filled porous media where the heterogeneity may result from dissimilar solid and fluid phase properties or due to mismatch in porous microstructure. The technique is based on the variational asymptotic method of homogenization where finite element method is employed for discretization. Biot’s theory of poroelasticity is used to describe porous media where both solid and fluid phase motions (u ? U formulation) are considered with associated strain measures. The method estimates the poroelastic constitutive law in single analysis which makes it very efficient compared to other finite element based homogenization techniques. The method is also general enough to compute all 28 elements of an anisotropic constitutive matrix. Other than estimating the effective properties the micro-stress/strain distribution is also obtained at no additional cost.The method is successfully applied for homogenization of porous media, fluid-filled cavity and finally for effective property estimation of bone lamella. In absence of any other direct method of porous media homogenization, the present technique is compared with classical homogenization methods with fluid approximated as solid of very high Poisson’s ratio. The suitability of this approximation and various other alternatives are also discussed. It is shown that the present homogenization method can be an efficient tool for bone property estimation where fluid-filled porous hierarchical micro-/nanostructure must be respected at all steps.     

Multiscale Modeling of Colloid and Fluid Dynamics in Porous Media Including an Evolving Microstructure

We consider colloidal dynamics and single-phase fluid flow within a saturated porous medium in two space dimensions. A new approach in modeling pore clogging and porosity changes on the macroscopic scale is presented. Starting from the pore scale, transport of colloids is modeled by the Nernst?CPlanck equations. Here, interaction with the porous matrix due to (non-)DLVO forces is included as an additional transport mechanism. Fluid flow is described by incompressible Stokes equations with interaction energy as forcing term. Attachment and detachment processes are modeled by a surface reaction rate. The evolution of the underlying microstructure is captured by a level set function. The crucial point in completing this model is to set up appropriate boundary conditions on the evolving solid?Cliquid interface. Their derivation is based on mass conservation. As a result of an averaging procedure by periodic homogenization in a level set framework, on the macroscale we obtain Darcy??s law and a modified averaged convection?Cdiffusion equation with effective coefficients due to the evolving microstructure. These equations are supplemented by microscopic cell problems. Time- and space-dependent averaged coefficient functions explicitly contain information of the underlying geometry and also information of the interaction potential. The theoretical results are complemented by numerical computations of the averaged coefficients and simulations of a heterogeneous multiscale scenario. Here, we consider a radially symmetric setting, i.e., in particular we assume a locally periodic geometry consisting of circular grains. We focus on the interplay between attachment and detachment reaction, colloidal interaction forces, and the evolving microstructure. Our model contributes to the understanding of the effects and processes leading to porosity changes and pore clogging from a theoretical point of view.     

非均质饱和多孔介质弹塑性动力分析的广义耦合扩展多尺度有限元法

针对非均质饱和多孔介质弹塑性动力问题分析提出了一种广义耦合扩展多尺度有限元方法。首先,提出了基于细尺度等效刚度阵的粗尺度单元数值基函数构造方法,并给出了构造数值基函数的一般公式,所构造的耦合数值基函数有效考虑了动力相关效应与固液之间的耦合效应。其次,针对弹塑性非线性问题迭代求解,给出了基于摄动方法的位移与孔隙压强降尺度计算修正方案。最后,针对材料的强非均质特征,利用多节点粗单元技术来提高多尺度有限元方法的计算精度。通过与基于精细网格的传统有限元分析结果对比,验证了本文所提出方法的有效性与高效性。     

An elastoplasticity model in porous media theories

In this article, porous media theories are referred to as mixture theories extended by the well-known concept of volume fractions. This approach implies the diverse field functions of both the porous solid matrix and the pore fluid to be represented by average functions of the macroscale.The present investigations are based on a binary model of incompressible constituents, solid skeleton, and pore liquid, where, in the constitutive range, use is made of the second-grade character of general heterogeneous media. Within the framework of geometrically finite theories, the paper offers a set of constitutive equations for the solid matrix, the viscous pore liquid and the different interactions between the constituents. The constitutive model applies to saturated as well as to empty solid materials, taking into account the physical nonlinearities based on elasto-plastic solid deformations. In particular, the constitutive model concentrates on granular materials like soil or concrete, where the elastic deformations are usually small and the plastic range is governed by kinematically hardening properties.     

Multiscale constitutive modeling and numerical simulation of fabric material

A multiscale model for a fabric material is introduced. The model is based on the assumption that on the macroscale the fabric behaves as a continuum membrane, while on the microscale the properties of the microstructure are accounted for by a constitutive law derived by modeling a pair of overlapping crimped yarns as extensible elasticae. A two-scale finite element method is devised to solve selected boundary-value problems.     

Effective thermal conductivity of heterogeneous multi-component materials: an SPH implementation

Modeling heat transfer and fluid flow in materials with complicated micro-structures is a major challenge to numerical methods due to their multiscale and multiphysics nature. A relatively novel numerical technique—the meshless smoothed particle hydrodynamics (SPH) method has the potential of making a significant contribution to this research field. In the present SPH modeling effort, a 2D modeling system is devised for the prediction of the effective thermal conductivity in heterogeneous materials containing two or three different components. The microscopic component configuration inside the materials is constructed in the SPH methodology by randomly assigning particles as a certain component to meet the required macroscopic composition. For heterogeneous two-component materials, the effective thermal conductivity predicted by the modified effective medium theory model with the so-called “flexible” factor f equal to 4.5 agrees well with the SPH data. On the basis of a simple “step-process” concept, the effective thermal conductivity of a heterogeneous multi-component material can be derived from the corresponding “degenerate” materials which consist of fewer components.     

Dual-Porosity Coarse-Scale Modeling and Simulation of Highly Heterogeneous Geomodels

Accurate upscaling of highly heterogeneous subsurface reservoirs remains a challenge in the context of modeling of flow and transport. In this work, we address this challenge with emphasis on the representation of the displacement efficiency in coarse-scale modeling. We propose a dual-porosity upscaling approach to handle displacement calculations in high resolution and highly heterogeneous formations. In this approach, the pore space is arranged into two levels of porosity based on flow contribution, and a dual-porosity dual-permeability flow model is adapted for coarse-scale flow simulation. The approach uses fine-scale streamline information to transform a heterogeneous geomodel into a coarse dual-continuum model that preserves the global flow pathways adequately. The performance of the proposed technique is demonstrated for two heterogeneous reservoirs using both black oil (waterflooding) and compositional (gas injection) modeling approaches. We demonstrate that the coarse dual-porosity models predict the breakthrough times accurately and reproduce the post-breakthrough responses adequately. This is in contrast to conventional single-porosity upscaling techniques that overestimate breakthrough times and displacement efficiencies (sweep). By preserving large-scale heterogeneities, coarse dual-porosity models are demonstrated to be significantly less sensitive to the level of upscaling, when compared to conventional single-porosity upscaling. Accordingly, the proposed upscaling approach is a relevant and suitable technique for upscaling of highly heterogeneous geomodels.     

Phase-field modeling of hydraulic fracture

In this work a theoretical framework implementing the phase-field approach to fracture is used to couple the physics of flow through porous media and cracks with the mechanics of fracture. The main modeling challenge addressed in this work, which is a challenge for all diffuse crack representations, is on how to allow for the flow of fluid and the action of fluid pressure on the aggregate within the diffuse damage zone of the cracks. The theory is constructed by presenting the general physical balance laws and conducting a consistent thermodynamic analysis to constrain the constitutive relationships. Constitutive equations that reproduce the desired responses at the various limits of the phase-field parameter are proposed in order to capture Darcy-type flow in the intact porous medium and Stokes-type flow within open cracks. A finite element formulation for the solution of the governing model equations is presented and discussed. Finally, the theoretical and numerical model is shown to compare favorably to several important analytical solutions. More complex and interesting calculations are also presented to illustrate some of the advantageous features of the approach.