MD data for crack growth in CO2 environments (Corrosive Influence of Carbon Dioxide on Crack Propagation in Quartz by Simeski and Ihme)

The stimulation of crack growth in quartz and siliceous materials by injecting carbon dioxide (CO2) represents a key technology in long-term carbon storage and in the development of natural gas wells. While this technology is widely used, the molecular impact of CO2 interactions on the solid matrix is only incompletely understood. In this work, we employ reactive molecular dynamics simulations to study how the CO2 fluid environment affects the mechanical properties of pre-cracked quartz grains. The thermodynamic conditions of interest are those relevant to subsurface reservoirs. We report how structural properties of quartz–bond length distribution and crack tip shape–evolve upon introduction of a fluid. These properties are directly related to macroscopic quantities of the global stress-strain curves, thus reaffirming the inherent coupling across multiple scales for fluid-solid interactions in the subsurface. We find that CO2 reduces the fracture toughness of quartz by 12.1% compared to that of quartz in vacuum, thereby promoting crack growth and enhancing fluid transport in the subsurface.