Going with the Flow - Understanding how Contaminants Move Underground

Predicting the movement of subsurface contaminants using massively parallel, multiscale, multiphase, multicomponent reactive flow codes

Peter C. Lichtner
Los Alamos National Laboratory

It is becoming increasingly clear that the ability to model multiscale subsurface processes is essential for obtaining an accurate predictive capability of contaminant transport. Predictive modeling of subsurface reactive flows is a daunting task because of the wide range of spatial scales involved — from the pore to the field scale — ranging over more than six orders of magnitude, and the wide range of time scales involved — from seconds or less to millions of years. With uniform grids, large 3D field scale continuum models employing billions of nodes can only resolve features on the order of meters and cannot capture phenomena at much smaller scales on the order of millimeters or less. This work is aimed at developing the next-generation massively parallel, multiphase, multicomponent reactive flow and transport code based on the successful prototype code PFLOTRAN. PFLOTRAN uses PETSc as the basis for its parallel framework. We will extend PFLOTRAN to include a generic multiphase algorithm based on variable switching to incorporate phase transitions for which the user need only add appropriate physical properties for particular phases of interest. Capabilities for both unstructured grids and adaptive mesh refinement on structured grids will be incorporated within PETSc’s parallel framework and accessed by PFLOTRAN. Finally, multilevel solver and upscaling capabilities and subgrid scale models will be added to the code.

These enhanced modeling capabilities will improve our understanding of radionuclide migration at the DOE Hanford facility, where sub-millimeter-scale mass transfer effects have thwarted attempts at remediation efforts, and modeling sequestration of CO2 in deep geologic formations, where resolving density-driven fingering patterns is necessary to accurately describe the rate of dissipation of the CO2 plume.

Science Application: Groundwater Reactive Transport Modeling and Simulation

Project Title: Modeling Multiscale-Multiphase-Multicomponent Subsurface Reactive Flows using Advanced Computing

Principal Investigator: Peter C. Lichtner
Affiliation: Los Alamos National Laboratory

Participating Institutions and Co-Investigators:
Argonne National Laboratory - Barry F. Smith
Los Alamos National Laboratory - Peter C. Lichtner (PI), J. David Moulton, Michael Pernice, and Bobby Philips
Oak Ridge National Laboratory - Richard Tran Mills
Pacific Northwest National Laboratory - Glenn E. Hammond and Steven B. Yabusaki
University of Illinois at Urbana-Champaign - Albert J. Valocchi

Funding Partners: Office of ScienceOffice of Advanced Scientific Computing Research, and Office of Biological and Environmental Research

Budget and Duration: Approximately $0.8 million per year for five years 1

Other SciDAC groundwater efforts

1Subject to acceptable progress review and the availability of appropriated funds


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