HR: 0800h
AN: H31A-03    [Abstracts]
TI: Hybrid Numerical Methods for Multiscale Simulations of Biochemical Processes
AU: * Scheibe, T D
EM: tim.scheibe@pnl.gov
AF: Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99354, United States
AU: Tartakovsky, A M
EM: alexandre.tartakovsky@pnl.gov
AF: Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99354, United States
AU: Palmer, B J
EM: bruce.palmer@pnl.gov
AF: Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99354, United States
AU: Schuchardt, K L
EM: karen.schuchardt@pnl.gov
AF: Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99354, United States
AU: Tartakovsky, D M
EM: dmt@ucsd.edu
AF: University of California, San Diego, Department of Mechanical and Aerospace Engineering 9500 Gilman Drive Mail Code 0411, La Jolla, CA 92093, United States
AU: Redden, G D
EM: george.redden@inl.gov
AF: Idaho National Laboratory, PO Box 1625 , Idaho Falls, ID 83415, United States
AU: Long, P E
EM: philip.long@pnl.gov
AF: Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99354, United States
AU: Meakin, P
EM: paul.meakin@inl.gov
AF: Idaho National Laboratory, PO Box 1625 , Idaho Falls, ID 83415, United States
AB: 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 including molecular (e.g., molecular dynamics), microbial (e.g., cellular automata or particle individual-based models), pore (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics) and continuum scales (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one or more of these models at a particular scale, some problems as described above will 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 talk will describe 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.
DE: 0412 Biogeochemical kinetics and reaction modeling (0414, 0793, 1615, 4805, 4912)
DE: 0545 Modeling (4255)
DE: 1805 Computational hydrology
DE: 1831 Groundwater quality
DE: 1832 Groundwater transport
SC: Hydrology [H]
MN: 2007 Joint Assembly