An investigation of the effect of pore scale flow on average geochemical reaction rates using direct numerical simulation

Sergi Molins, David Trebotich, Carl I. Steefel, Chaopeng Shen

Research output: Contribution to journalArticlepeer-review

263 Scopus citations


The scale-dependence of geochemical reaction rates hinders their use in continuum scale models intended for the interpretation and prediction of chemical fate and transport in subsurface environments such as those considered for geologic sequestration of CO 2. Processes that take place at the pore scale, especially those involving mass transport limitations to reactive surfaces, may contribute to the discrepancy commonly observed between laboratory-determined and continuum-scale or field rates. Here, the dependence of mineral dissolution rates on the pore structure of the porous media is investigated by means of pore scale modeling of flow and multicomponent reactive transport. The pore scale model is composed of high-performance simulation tools and algorithms for incompressible flow and conservative transport combined with a general-purpose multicomponent geochemical reaction code. The model performs direct numerical simulation of reactive transport based on an operator-splitting approach to coupling transport and reactions. The approach is validated with a Poiseuille flow single-pore experiment and verified with an equivalent 1-D continuum-scale model of a capillary tube packed with calcite spheres. Using the case of calcite dissolution as an example, the high-resolution model is used to demonstrate that nonuniformity in the flow field at the pore scale has the effect of decreasing the overall reactivity of the system, even when systems with identical reactive surface area are considered. The effect becomes more pronounced as the heterogeneity of the reactive grain packing increases, particularly where the flow slows sufficiently such that the solution approaches equilibrium locally and the average rate becomes transport-limited.

Original languageEnglish (US)
Article numberW03527
JournalWater Resources Research
Issue number3
StatePublished - 2012

All Science Journal Classification (ASJC) codes

  • Water Science and Technology


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