Modeling geologic sequestration of carbon dioxide in a deep saline carbonate reservoir with TOUGH2–ChemPlugin, a new tool for reactive transport modeling

This paper outlines the development and demonstration of a new tool, TOUGH2–ChemPlugin (T2CPI) for predicting rock–water–CO2 interaction following injection of supercritical CO2 into a heterogeneous carbonate system. Specifically, modeling capabilities of TOUGH2, which examines multiphase flow and supercritical CO2 behavior, were combined with the geochemical modeling capabilities of The Geochemist’s Workbench® (GWB), using ChemPluginTM. ChemPlugin is a self-linking re-entrant software object that, when coupled to a transport simulator, retains the flow and transport capabilities of the simulator but enables incorporation of reactive chemistry via GWB. To test and assess the capabilities of T2CPI, results from T2CPI simulations were compared to those of TOUGHREACT, using the same carbonate reservoir parameters (based on the Dollar Bay Formation of the South Florida Basin). Overall, results of simulations from TOUGHREACT and T2CPI were very similar for nearly all evaluated parameters. Dissimilarities between the two programs included qualitative differences in how TOUGHREACT and T2CPI predicted calcite dissolution and the subsequent spatial pattern of the porosity gain caused by how each handles evaporation of water near the injection point. The TOUGHREACT program is a proven, widely used tool for evaluating CO2–brine–rock interaction following supercritical CO2 injection. The T2CPI tool offers similar capabilities and strengths of TOUGHREACT, with the ability to read in and use databases for a wide range of activity coefficient types. This program also has abilities to use a wide range of kinetic constraints, define those kinetic constraints with scripts or compiled libraries, account for colloidal transport, and/or account for a wide range of surface sorptionmodels. © 2020 US Geological Survey. All rights reserved.