Upscaling geochemical reaction rates using pore-scale network modeling

Li Li, Catherine A. Peters, Michael A. Celia

Research output: Contribution to journalArticlepeer-review

295 Scopus citations


Geochemical reaction rate laws are often measured using crushed minerals in well-mixed laboratory systems that are designed to eliminate mass transport limitations. Such rate laws are often used directly in reactive transport models to predict the reaction and transport of chemical species in consolidated porous media found in subsurface environments. Due to the inherent heterogeneities of porous media, such use of lab-measured rate laws may introduce errors, leading to a need to develop methods for upscaling reaction rates. In this work, we present a methodology for using pore-scale network modeling to investigate scaling effects in geochemical reaction rates. The reactive transport processes are simulated at the pore scale, accounting for heterogeneities of both physical and mineral properties. Mass balance principles are then used to calculate reaction rates at the continuum scale. To examine the scaling behavior of reaction kinetics, these continuum-scale rates from the network model are compared to the rates calculated by directly using laboratory-measured reaction rate laws and ignoring pore-scale heterogeneities. In this work, this methodology is demonstrated by upscaling anorthite and kaolinite reaction rates under simulation conditions relevant to geological CO2 sequestration. Simulation results show that under conditions with CO2 present at high concentrations, pore-scale concentrations of reactive species and reaction rates vary spatially by orders of magnitude, and the scaling effect is significant. With a much smaller CO2 concentration, the scaling effect is relatively small. These results indicate that the increased acidity associated with geological sequestration can generate conditions for which proper scaling tools are yet to be developed. This work demonstrates the use of pore-scale network modeling as a valuable research tool for examining upscaling of geochemical kinetics. The pore-scale model allows the effects of pore-scale heterogeneities to be integrated into system behavior at multiple scales, thereby identifying important factors that contribute to the scaling effect.

Original languageEnglish (US)
Pages (from-to)1351-1370
Number of pages20
JournalAdvances in Water Resources
Issue number9
StatePublished - Sep 2006

All Science Journal Classification (ASJC) codes

  • Water Science and Technology


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