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Abstract In this article, we consider a system of two coupled nonlinear diffusion–reaction partial differential equations (PDEs) which model the growth of biofilm and consumption of the nutrient. At the scale of interest the biofilm density is subject to a pointwise constraint, thus the biofilm PDE is framed as a parabolic variational inequality. We derive rigorous error estimates for a finite element approximation to the coupled nonlinear system and confirm experimentally that the numerical approximation converges at the predicted rate. We also show simulations in which we track the free boundary in the domains which resemble the pore scale geometry and in which we test the different modeling assumptions. 

We consider heat conduction models with phase change in heterogeneous materials. We are motivated by important applications including heat conduction in permafrost, phase change materials (PCM), and human tissue. We focus on the mathematical and computational challenges associated with the nonlinear and discontinuous character of constitutive relationships related to the presence of free boundaries and material interfaces. We propose a monolithic discretization framework based on lowest order mixed finite elements on rectangular grids well known for its conservative properties. We implement this scheme which we call P0-P0 as cell centered finite differences, and combine with a fully implicit time stepping scheme. We show that our algorithm is robust and compares well to piecewise linear approaches. While various basic theoretical properties of the algorithms are well known, we prove several results for the new heterogeneous framework, and point out challenges and open questions; these include the approximability of fluxes by piecewise continuous linears, while the true flux features a jump. We simulate a variety of scenarios of interest. 

In this paper, we consider an important problem for modeling complex coupled phenomena in porous media at multiple scales. In particular, we consider flow and transport in the void space between the pores when the pore space is altered by new solid obstructions formed by microbial growth or reactive transport, and we are mostly interested in pore-coating and pore-filling type obstructions, observed in applications to biofilm in porous media and hydrate crystal formation, respectively. We consider the impact of these obstructions on the macroscopic properties of the porous medium, such as porosity, permeability and tortuosity, for which we build an experimental probability distribution with reduced models, which involves three steps: (1) generation of independent realizations of obstructions, followed by, (2) flow and transport simulations at pore-scale, and (3) upscaling. For the first step, we consider three approaches: (1A) direct numerical simulations (DNS) of the PDE model of the actual physical process called BN which forms the obstructions, and two non-DNS methods, which we call (1B) CLPS and (1C) LP. LP is a lattice Ising-type model, and CLPS is a constrained version of an Allen–Cahn model for phase separation with a localization term. Both LP and CLPS are model approximations of BN, and they seek local minima of some nonconvex energy functional, which provide plausible realizations of the obstructed geometry and are tuned heuristically to deliver either pore-coating or pore-filling obstructions. Our methods work with rock-void geometries obtained by imaging, but bypass the need for imaging in real-time, are fairly inexpensive, and can be tailored to other applications. The reduced models LP and CLPS are less computationally expensive than DNS, and can be tuned to the desired fidelity of the probability distributions of upscaled quantities.