TY - JOUR
T1 - Hybrid multiscale simulation of a mixing-controlled reaction
AU - Scheibe, Timothy D.
AU - Schuchardt, Karen
AU - Agarwal, Khushbu
AU - Chase, Jared
AU - Yang, Xiaofan
AU - Palmer, Bruce J.
AU - Tartakovsky, Alexandre M.
AU - Elsethagen, Todd
AU - Redden, George
N1 - Funding Information:
This research was supported by the U. S. Department of Energy (DOE) office of Biological and Environmental Research through the PNNL Subsurface Science Scientific Focus Area project and the DOE office of Advanced Scientific Computing Research under the Scientific Discovery through Advanced Computing (SciDAC) program. Computations described here were performed using computational facilities of the National Energy Research Scientific Computing Center (NERSC), a national scientific user facility sponsored by DOE Office of Science. PNNL is operated for the DOE by Battelle Memorial Institute under Contract No. DE-AC06-76RLO 1830.
Publisher Copyright:
© 2015.
PY - 2015/9/1
Y1 - 2015/9/1
N2 - Continuum-scale models, which employ a porous medium conceptualization to represent properties and processes averaged over a large number of solid grains and pore spaces, are widely used to study subsurface flow and reactive transport. Recently, pore-scale models, which explicitly resolve individual soil grains and pores, have been developed to more accurately model and study pore-scale phenomena, such as mineral precipitation and dissolution reactions, microbially-mediated surface reactions, and other complex processes. However, these highly-resolved models are prohibitively expensive for modeling domains of sizes relevant to practical problems. To broaden the utility of pore-scale models for larger domains, we developed a hybrid multiscale model that initially simulates the full domain at the continuum scale and applies a pore-scale model only to areas of high reactivity. Since the location and number of pore-scale model regions in the model varies as the reactions proceed, an adaptive script defines the number and location of pore regions within each continuum iteration and initializes pore-scale simulations from macroscale information. Another script communicates information from the pore-scale simulation results back to the continuum scale. These components provide loose coupling between the pore- and continuum-scale codes into a single hybrid multiscale model implemented within the SWIFT workflow environment. In this paper, we consider an irreversible homogeneous bimolecular reaction (two solutes reacting to form a third solute) in a 2D test problem. This paper is focused on the approach used for multiscale coupling between pore- and continuum-scale models, application to a realistic test problem, and implications of the results for predictive simulation of mixing-controlled reactions in porous media. Our results and analysis demonstrate that the hybrid multiscale method provides a feasible approach for increasing the accuracy of subsurface reactive transport simulations.
AB - Continuum-scale models, which employ a porous medium conceptualization to represent properties and processes averaged over a large number of solid grains and pore spaces, are widely used to study subsurface flow and reactive transport. Recently, pore-scale models, which explicitly resolve individual soil grains and pores, have been developed to more accurately model and study pore-scale phenomena, such as mineral precipitation and dissolution reactions, microbially-mediated surface reactions, and other complex processes. However, these highly-resolved models are prohibitively expensive for modeling domains of sizes relevant to practical problems. To broaden the utility of pore-scale models for larger domains, we developed a hybrid multiscale model that initially simulates the full domain at the continuum scale and applies a pore-scale model only to areas of high reactivity. Since the location and number of pore-scale model regions in the model varies as the reactions proceed, an adaptive script defines the number and location of pore regions within each continuum iteration and initializes pore-scale simulations from macroscale information. Another script communicates information from the pore-scale simulation results back to the continuum scale. These components provide loose coupling between the pore- and continuum-scale codes into a single hybrid multiscale model implemented within the SWIFT workflow environment. In this paper, we consider an irreversible homogeneous bimolecular reaction (two solutes reacting to form a third solute) in a 2D test problem. This paper is focused on the approach used for multiscale coupling between pore- and continuum-scale models, application to a realistic test problem, and implications of the results for predictive simulation of mixing-controlled reactions in porous media. Our results and analysis demonstrate that the hybrid multiscale method provides a feasible approach for increasing the accuracy of subsurface reactive transport simulations.
KW - Computational methods
KW - Hybrid multiscale
KW - Mixing-controlled reaction
KW - Pore-scale modeling
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U2 - 10.1016/j.advwatres.2015.06.006
DO - 10.1016/j.advwatres.2015.06.006
M3 - Article
AN - SCOPUS:84934276017
SN - 0309-1708
VL - 83
SP - 228
EP - 239
JO - Advances in Water Resources
JF - Advances in Water Resources
ER -