A combination of experimental, imaging, and modeling techniques were applied to investigate the pore-scale transport and surface reaction controls on calcite dissolution under elevated pCO2 conditions. The laboratory experiment consisted of the injection of a solution at 4 bar pCO2 into a capillary tube packed with crushed calcite. A high resolution pore-scale numerical model was used to simulate the experiment based on a computational domain consisting of reactive calcite, pore space, and the capillary wall constructed from volumetric X-ray microtomography images. Simulated pore-scale effluent concentrations were higher than those measured by a factor of 1.8, with the largest component of the discrepancy related to uncertainties in the reaction rate model and its parameters. However, part of the discrepancy was apparently due to mass transport limitations to reactive surfaces, which were most pronounced near the inlet where larger diffusive boundary layers formed around grains and in slow-flowing pore spaces that exchanged mass by diffusion with fast flow paths. Although minor, the difference between pore- and continuum-scale results due to transport controls was discernible with the highly accurate methods employed and is expected to be more significant where heterogeneity is greater, as in natural subsurface materials.

We present an algorithm for solving Poisson's equation and the heat equation on irregular domains in three dimensions. Our work uses the Cartesian grid embedded boundary algorithm for 2D problems of Johansen and Colella (1998, J. Comput. Phys. 147(2):60-85) and extends work of McCorquodale, Colella and Johansen (2001, J. Comput. Phys. 173(2):60-85). Our method is based on a finite-volume discretization of the operator, on the control volumes formed by intersecting the Cartesian grid cells with the domain, combined with a second-order accurate discretization of the fluxes. The resulting method provides uniformly second-order accurate solutions and gradients and is amenable to geometric multigrid solvers.

Adaptive mesh refinement (AMR) is a numerical simulation technique used in computational fluid dynamics (CFD). It permits the efficient simulation of phenomena characterized by substantially varying scales in complexity of local behavior of certain variables. By using a set of nested grids at different resolutions, AMR combines the simplicity of structured rectilinear grids with the possibility to adapt to local changes in complexity and spatial resolution. Hierarchical representations of scientific data pose challenges when isosurfaces are extracted. Cracks can arise at the boundaries between regions represented at different resolutions. We present a method for the extraction of isosurfaces from AMR data that avoids cracks at the boundaries between levels of different resolution.

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