LAUSR

Abstract Natural gas production from shale in recent years has made a significant impact on the energy sector. It also presents potential opportunities to mitigate global warming by using shale reservoirs for CO 2 sequestration. We attempt to understand the microscopic impact of shale on CO 2 transport. We utilize equilibrium molecular dynamics (MD) to study the diffusion behavior of CO 2 in the clay part of shales. Such microscopic examination can connect micro-scale calculations to macro-scale measurements. Results show that confinement has profound effects on CO 2 diffusion. The diffusion coefficient was found to be slightly anisotropic due to the nature of the clay surface.