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Random‐Walk Modeling of Reactive Transport in Porous Media With a Reduced‐Order Chemical Basis of Conservative Components
Author(s) -
SoleMari Guillem,
Schmidt Michael J.,
Bolster Diogo,
FernàndezGarcia Daniel
Publication year - 2021
Publication title -
water resources research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.863
H-Index - 217
eISSN - 1944-7973
pISSN - 0043-1397
DOI - 10.1029/2020wr028679
Subject(s) - eulerian path , context (archaeology) , porous medium , statistical physics , grid , random walk , mathematical optimization , computer science , diffusion , chemical species , basis (linear algebra) , mechanics , mathematics , lagrangian , chemistry , physics , thermodynamics , porosity , geometry , paleontology , statistics , organic chemistry , biology
Abstract In this work we employ a reduced‐order basis of conservative chemical components to model reactive transport using a Lagrangian (particle tracking) method. While this practice is well‐understood in the Eulerian (grid‐based) context, its adaptation to a Lagrangian context requires a novel reformulation of particle transport properties. Because the number of conservative‐species particles need not change during simulation, spatial resolution stays constant in time, and there is no increase in computational expense due to increasing numbers of product particles. Additionally, this treatment simplifies the interaction between equilibrium and kinetic reactions and allows the use of species‐dependent transport operators at the same time. We apply this method to model a suite of simple test problems that include equilibrium and kinetic reactions, and results exhibit excellent match with base‐case Eulerian results. Finally, we apply the new method to model a 2D problem concerning the mobilization of cadmium by a CO 2 leak, showing the potential applicability of the proposed methodology.