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Title: Pore-Scale Process Coupling and Effective Surface Reaction Rates in Heterogeneous Subsurface Materials

This manuscript provides a review of pore-scale researches in literature including experimental and numerical approaches, and scale-dependent behavior of geochemical and biogeochemical reaction rates in heterogeneous porous media. A mathematical equation that can be used to predict the scale-dependent behavior of geochemical reaction rates in heterogeneous porous media has been derived. The derived effective rate expression explicitly links the effective reaction rate constant to the intrinsic rate constant, and to the pore-scale variations in reactant concentrations in porous media. Molecular simulations to calculate the intrinsic rate constants were provided. A few examples of pore-scale simulations were used to demonstrate the application of the equation to calculate effective rate constants in heterogeneous materials. The results indicate that the deviation of effective rate constant from the intrinsic rate in heterogeneous porous media is caused by the pore-scale distributions of reactants and their correlation, which are affected by the pore-scale coupling of reactions and transport.
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Publication Date:
OSTI Identifier:
Report Number(s):
48590; KP1702030
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Reviews in Mineralogy and Geochemistry, 80(1):191-216
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
Country of Publication:
United States
scaling; rate scaling; rate constant scaling; surface reactions; pore scale; pore scale simulations; Environmental Molecular Sciences Laboratory