Reactive transport in natural porous media: contaminant sorption and pore-scale heterogeneity

Reactive Transport Models (RTMs) provide quantitative tools to analyze the interaction between transport and biogeochemical processes in subsurface environments such as aquatic sediments and groundwater flow. A tremendous amount of research has shown the role and impact of scaling behavior of the reactive systems which stems from geologic heterogeneity. Depending on the kinetics of the reactions, different types of formulations have been proposed to describe reactions in RTMs. We introduce a novel quantitative criteria on the range of validity of local equilibrium assumption (LEA) in aquatic sediments with irreversible heterogeneous sorption reactions. Then we present a one-dimensional (1-D) early diagenetic module, MATSEDLAB, developed in MATLAB. The module provides templates for representing the reaction network, boundary conditions and transport regime, which the user can modify to fit the particular early diagenetic model configuration of interest. We describe the theoretical background of the model and introduce the MATLAB pdepe solver, followed by calibration and validation of the model by a number of theoretical and empirical applications. Finally, we introduce a new pore-scale model using lattice Boltzmann (LB) approach. It uses an iterative scheme for the chemical transport-reaction part and recent advances in the development of optimal advection-diffusion solvers within the lattice Boltzmann method framework. We present results for the dissolution and precipitation of a porous medium under different dynamical conditions, varying reaction rates and the ratio of advective to diffusive transport (Pe, Peclet number) for linear reactions. The final set of calculations considers sorption reactions on a heterogeneous porous medium. We use our model to investigate the effect of heterogeneity on the pore-scale distribution of sorption sites and the competition between three different sorption reactions.
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