Source: Journal of Geophysical Research: Solid Earth
Molecular dynamics rely on empirical atomic potentials to reproduce the nanoscale behavior of natural and engineered systems. In a new study, Simeski and Ihme  use reactive molecular dynamics to simulate an important geological process: the onset of fracturing of quartz in the presence of fluids.
The authors use atomic potentials of quartz (a major constituent of the Earth’s upper crust), carbon dioxide and water. These potentials are now well-established, allowing to simulate the dynamics of systems that contain hundreds of thousands of atoms over several tens of nanoseconds. They used the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software to reproduce the onset of fracturing of quartz in the presence of carbon dioxide and water. An important outcome is that quartz may break under a lower stress at the nanoscale in presence of carbon dioxide or water than when dry. This result may be considered when operating geological reservoirs where carbon dioxide is planned to be stored.
Citation: Simeski, F., & Ihme, M. (2023). Corrosive influence of carbon dioxide on crack initiation in quartz: Comparison with liquid water and vacuum environments. Journal of Geophysical Research: Solid Earth, 128, e2022JB025624. https://doi.org/10.1029/2022JB025624
—François Renard, Associate Editor, JGR: Solid Earth