Molecular dynamics simulation of shale gas confined inside slit-like calcite [104] nanopore

Abstract

ABSTRACT The growing demand for energy and lack of conventional natural resources has compelled researchers all around the world to pay great attention to the extraction of shale gas, an unconventional natural gas trapped within shale formations. To enhance the gas recovery process and minimise the environmental hazards requires improved technologies. It has been reported that most of the gases trapped in shale rock formations are adsorbed in complex nano-size heterogeneous pores. However, only an insignificant amount of information is available. It is desired to investigate the microscopic behaviour of these gases under nano-confinement for the advancement of enhanced gas recovery (EGR) technologies. In the proposed work, Molecular Dynamics (MD) simulation techniques are used to study the structural and dynamical behaviour of shale gas, which is roughly an 80–20% molar mixture of methane and ethane respectively, confined inside 2.2\u2005nm, slit-like nanopores. The calcite [104] surface has been chosen, as it is the most stable calcite surface. The density profiles of gases are calculated at various temperatures to understand the structural behaviour. The mean square displacements (MSDs) and self-diffusion coefficients are calculated to understand the dynamical behaviour inside the nanopore.