Hybrid multiscale simulation of a mixing-controlled reaction
Continuum-scale models have been used to study subsurface flow, transport, and reactions for many years but lack the capability to resolve fine-grained processes. Recently, pore-scale models, which operate at scales of individual soil grains, 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 homogenous 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 loose coupling provides a feasible, efficient and scalable approach for multiscale subsurface simulations.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1203888
- Report Number(s):
- PNNL-SA-105960; KP1702030
- Journal Information:
- Advances in Water Resources, 83:228-239, Journal Name: Advances in Water Resources, 83:228-239
- Country of Publication:
- United States
- Language:
- English
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