HPC-based Reactive Transport Modeling

Groundwater flow and reactive transport modeling capabilities have advanced significantly in the past decade. In particular, DOE Office of Environmental Management (EM) has initiated the development of the Advanced Simulation Capability for Environmental Management (ASCEM), enabling us to simulate three-dimensional vadose-zone and groundwater flow, and complex geochemical reactions including the pH/redox dependency of contaminant mobility. In addition, the robust flow solver allows us to include complex geological contrasts and artificial structures such as low-permeability barriers.

The ALTEMIS team will demonstrate the use of reactive transport modeling in support of monitoring strategies. First, we will simulate the impact of climate perturbations on residual contaminants and simulate the range of contaminant remobilization and changes in plume direction. Using ML, we will analyze outputs for determining optimal monitoring well location and trigger levels necessary to capture the effects of such events. In parallel, we will develop an AI algorithm to optimize monitoring well configuration and sampling frequency according to future plume evaluation. We will apply a recent development in the theory and algorithms of sensor network optimization in other systems to soil and groundwater monitoring contexts.