Upscaling the reaction rates in porous media from pore- to Darcy-scale

Modeling and prediction of reactive transport in porous media are challenging due to the complexity of the characterization of reactions across spatial and time scales. The application of reaction rates obtained from batch experiments to porous media is not valid because it disregards the influences of flow pathways, distribution of residence time, transport limitations within the porous media, as well as neglecting the impact of surface mineralogy heterogeneity. In this study, we presented how the pore-scale modeling can help to improve the Darcy-scale simulations. First, the reactive transport was simulated in a pore-network model and was validated against the experiments. Then, the pore-network results were averaged to obtain the effective reaction rates as a function of pore velocity and the resident concentration. The upscaled function was incorporated into the Darcy-scale model and showed a significant improvement in predicting the concentration profiles. Notably, the use of batch reactions in the Darcy model (ADRE-batch) led to significant underestimation, up to 93%, of the required pore volume injection for complete contaminant removal from the simulation domain.