## Fraunhofer (ITWM)

- Finite volume discretization of equations describing nonlinear diffusion in Li-Ion batteries (2010)
- Numerical modeling of electrochemical process in Li-Ion battery is an emerging topic of great practical interest. In this work we present a Finite Volume discretization of electrochemical diffusive processes occurring during the operation of Li-Ion batteries. The system of equations is a nonlinear, time-dependent diffusive system, coupling the Li concentration and the electric potential. The system is formulated at length-scale at which two different types of domains are distinguished, one for the electrolyte and one for the active solid particles in the electrode. The domains can be of highly irregular shape, with electrolyte occupying the pore space of a porous electrode. The material parameters in each domain differ by several orders of magnitude and can be non-linear functions of Li ions concentration and/or the electrical potential. Moreover, special interface conditions are imposed at the boundary separating the electrolyte from the active solid particles. The field variables are discontinuous across such an interface and the coupling is highly non- linear, rendering direct iteration methods ineffective for such problems. We formulate a Newton iteration for an purely implicit Finite Volume discretization of the coupled system. A series of numerical examples are presented for different type of electrolyte/electrode configurations and material parameters. The convergence of the Newton method is characterized both as function of nonlinear material parameters as well as the nonlinearity in the interface conditions.

- Modeling of species and charge transport in Li-Ion Batteries based on non-equilibrium thermodynamics (2010)
- In order to improve the design of Li ion batteries the complex interplay of various physical phenomena in the active particles of the electrodes and in the electrolyte has to be balanced. The separate transport phenomena in the electrolyte and in the active particle as well as their coupling due to the electrochemical reactions at the interfaces between the electrode particles and the electrolyte will inuence the performance and the lifetime of a battery. Any modeling of the complex phenomena during the usage of a battery has therefore to be based on sound physical and chemical principles in order to allow for reliable predictions for the response of the battery to changing load conditions. We will present a modeling approach for the transport processes in the electrolyte and the electrodesbased on non-equilibrium thermodynamics and transport theory. The assumption of local charge neutrality, which is known to be valid in concentrated electrolytes, is explicitly used to identify the independent thermodynamic variables and uxes. The theory guarantees strictly positive entropy production. Dierences to other theories will be discussed.

- On a numerical subgrid upscaling algorithm for Stokes-Brinkman equations (2010)
- This paper discusses a numerical subgrid resolution approach for solving the Stokes-Brinkman system of equations, which is describing coupled ow in plain and in highly porous media. Various scientic and industrial problems are described by this system, and often the geometry and/or the permeability vary on several scales. A particular target is the process of oil ltration. In many complicated lters, the lter medium or the lter element geometry are too ne to be resolved by a feasible computational grid. The subgrid approach presented in the paper is aimed at describing how these ne details are accounted for by solving auxiliary problems in appropriately chosen grid cells on a relatively coarse computational grid. This is done via a systematic and a careful procedure of modifying and updating the coecients of the Stokes-Brinkman system in chosen cells. This numerical subgrid approach is motivated from one side from homogenization theory, from which we borrow the formulations for the so called cell problem, and from the other side from the numerical upscaling approaches, such as Multiscale Finite Volume, Multiscale Finite Element, etc. Results on the algorithm's eciency, both in terms of computational time and memory usage, are presented. Comparison with solutions on full ne grid (when possible) are presented in order to evaluate the accuracy. Advantages and limitations of the considered subgrid approach are discussed.

- Variational multiscale Finite Element Method for flows in highly porous media (2010)
- We present a two-scale finite element method for solving Brinkman’s and Darcy’s equations. These systems of equations model fluid flows in highly porous and porous media, respectively. The method uses a recently proposed discontinuous Galerkin FEM for Stokes’ equations byWang and Ye and the concept of subgrid approximation developed by Arbogast for Darcy’s equations. In order to reduce the “resonance error” and to ensure convergence to the global fine solution the algorithm is put in the framework of alternating Schwarz iterations using subdomains around the coarse-grid boundaries. The discussed algorithms are implemented using the Deal.II finite element library and are tested on a number of model problems.