Subsurface Multiphase Flow and Multicomponent Reactive Transport Modeling using High-Performance Computing

Numerical modeling is a critical tool to the U.S. Department of Energy for evaluating the environmental impact of remediation strategies for subsurface legacy waste sites. Unfortunately, the physical and chemical complexity of many sites overwhelms the capabilities of even most state of the art groundwater models. Of particular concern is the representation of highly-heterogeneous stratified rock/soil layers in the subsurface and the biological and geochemical interactions of chemical species within multiple fluid phases. There is clearly a need for higher-resolution modeling (i.e. increased spatial and temporal resolution) and increasingly mechanistic descriptions of subsurface physicochemical processes (i.e. increased chemical degrees of freedom). We present SciDAC-funded research being performed in furthering the development of PFLOTRAN, a parallel multiphase flow and multicomponent reactive transport model. Written in Fortran90, PFLOTRAN is founded upon PETSc data structures and solvers. We are employing PFLOTRAN to simulate uranium transport at the Hanford 300 Area, a contaminated site of major concern to the Department of Energy, the State of Washington, and other government agencies. By leveraging the billions of degrees of freedom available through high-performance computation using tens of thousands of processors, we can better characterize the release of uranium into groundwater and its subsequent transport to the Columbia River, and thereby better understand and evaluate the effectiveness of various proposed remediation strategies.