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SciDAC 2007 IOP Publishing
Journal of Physics: Conference Series 78 (2007) 012063 doi:10.1088/1742-6596/78/1/012063
Hybrid Numerical Methods for Multiscale Simulations of
Subsurface Biogeochemical Processes
T D Scheibe', A M Tartakovsky', D M Tartakovsky2, G D Redden3 and P
Meakin3
'Pacific Northwest National Laboratory, PO Box 999, Richland, WA, 99352, USA
2University of California, San Diego, Department of Mechanical and Aerospace
Engineering, 9500 Gilman Drive, Mail Code 0411, La Jolla, CA, 92093, USA
3Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID, 83415, USA
tim. scheibe@pnl.gov
Abstract. Many subsurface flow and transport problems of importance today involve coupled
non-linear flow, transport, and reaction in media exhibiting complex heterogeneity. In
particular, problems involving biological mediation of reactions fall into this class of problems.
Recent experimental research has revealed important details about the physical, chemical, and
biological mechanisms involved in these processes at a variety of scales ranging from
molecular to laboratory scales. However, it has not been practical or possible to translate
detailed knowledge at small scales into reliable predictions of field-scale phenomena important
for environmental management applications. A large assortment of numerical simulation tools
have been developed, each with its own characteristic scale. Important examples include 1.
molecular simulations (e.g., molecular dynamics); 2. simulation of microbial processes at the
cell level (e.g., cellular automata or particle individual-based models); 3. pore-scale
simulations (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such
as smoothed particle hydrodynamics); and 4. macroscopic continuum-scale simulations (e.g.,
traditional partial differential equations solved by finite difference or finite element methods).
While many problems can be effectively addressed by one of these models at a single scale,
some problems may require explicit integration of models across multiple scales. We are
developing a hybrid multi-scale subsurface reactive transport modeling framework that
integrates models with diverse representations of physics, chemistry and biology at different
scales (sub-pore, pore and continuum). The modeling framework is being designed to take
advantage of advanced computational technologies including parallel code components using
the Common Component Architecture, parallel solvers, gridding, data and workflow
management, and visualization. This paper describes the specific methods/codes being used at
each scale, techniques used to directly and adaptively couple across model scales, and
preliminary results of application to a multi-scale model of mineral precipitation at a solute
mixing interface.
1. Introduction
Hybrid multiscale numerical modeling methods are those that combine multiple models defined at
fundamentally different length and time scales within the same overall spatial and temporal domain.1
2007 IOP Publishing Ltd
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Scheibe, Timothy D.; Tartakovsky, Alexandre M.; Tartakovsky, Daniel M.; Redden, George D. & Meakin, Paul. Hybrid Numerical Methods for Multiscale Simulations of Subsurface Biogeochemical Processes, article, August 1, 2007; (https://digital.library.unt.edu/ark:/67531/metadc878193/m1/2/: accessed March 18, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.